Identification
- Generic Name
- Emricasan
- DrugBank Accession Number
- DB05408
- Background
-
Emricasan is the first caspase inhibitor tested in human which has received orphan drug status by FDA. It is developed by Pfizer and made in such a way that it protects liver cells from excessive apoptosis.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
-
Structure for Emricasan (DB05408)
- Weight
-
Average: 569.51
Monoisotopic: 569.178512873 - 化学公式
- C26H27F4N3O7
- Synonyms
-
- Emricasan
- Emricasan
- Emricasanum
- External IDs
-
- IDN 6556
- IDN-6556
- IDN6556
- pf - 3491390
Pharmacology
- Indication
-
Investigated for use/treatment in hepatitis (viral, C), liver disease, and transplantation (organ or tissue).
Reduce drug development failure ratesBuild, train, & validate machine-learning models
with evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets. - Contraindications & Blackbox Warnings
-
Avoid life-threatening adverse drug eventsImprove clinical decision support with information oncontraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support. - Pharmacodynamics
-
没有t Available
- Mechanism of action
-
IDN-6556 significantly improves markers of liver damage in patients infected with the Hepatitis C virus (HCV), an infection that affects up to 170m patients worldwide. IDN-6556 represents a new class of drugs that protect the liver from inflammation and cellular damage induced by viral infections and other causes. Various studies have also shown that it significantly lowers aminotransferase activity in HCV patients and appeared to be well tolerated.
Target Actions Organism UCaspase-1 没有t Available Humans UCaspase-3 没有t Available Humans UCaspase-7 没有t Available Humans - Absorption
-
没有t Available
- Volume of distribution
-
没有t Available
- Protein binding
-
没有t Available
- Metabolism
- 没有t Available
- Route of elimination
-
没有t Available
- Half-life
-
没有t Available
- Clearance
-
没有t Available
- Adverse Effects
-
Improve decision support & research outcomesWith structured adverse effects data, including:blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data. - Toxicity
-
没有t Available
- Pathways
- 没有t Available
- Pharmacogenomic Effects/ADRsBrowse all" title="" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- 没有t Available
Interactions
- Drug InteractionsLearn More" title="" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
-
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.没有t Available
- Food Interactions
- 没有t Available
Categories
- Drug Categories
- Chemical TaxonomyProvided byClassyfire
-
- Description
- This compound belongs to the class of organic compounds known as hybrid peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Peptidomimetics
- 子课
- Hybrid peptides
- Direct Parent
- Hybrid peptides
- Alternative Parents
- N-acyl-alpha amino acids and derivatives/Alpha amino acid amides/Alanine and derivatives/Beta amino acids and derivatives/Phenylpropanes/Anilides/Phenoxy compounds/Phenol ethers/N-arylamides/Gamma-keto acids and derivatives show 12 more
- Substituents
- 丙氨酸或衍生品/Alkyl aryl ether/Alpha-amino acid amide/Alpha-amino acid or derivatives/Anilide/Aromatic homomonocyclic compound/Aryl fluoride/Aryl halide/Benzenoid/Beta amino acid or derivatives show 30 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- 没有t Available
- Affected organisms
- 没有t Available
Chemical Identifiers
- UNII
- P0GMS9N47Q
- CAS number
- 254750-02-2
- InChI Key
- SCVHJVCATBPIHN-SJCJKPOMSA-N
- InChI
-
InChI=1S/C26H27F4N3O7/c1-12(31-24(38)25(39)32-16-8-6-5-7-13(16)26(2,3)4)23(37)33-17(10-19(35)36)18(34)11-40-22-20(29)14(27)9-15(28)21(22)30/h5-9,12,17H,10-11H2,1-4H3,(H,31,38)(H,32,39)(H,33,37)(H,35,36)/t12-,17-/m0/s1
- IUPAC Name
-
(3S)-3-[(2S)-2-{[(2-tert-butylphenyl)carbamoyl]formamido}propanamido]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
- SMILES
-
C[C@H](NC(=O)C(=O)NC1=C(C=CC=C1)C(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)COC1=C(F)C(F)=CC(F)=C1F
References
- 一般引用
-
- Pockros PJ, Schiff ER, Shiffman ML, McHutchison JG, Gish RG, Afdhal NH, Makhviladze M, Huyghe M, Hecht D, Oltersdorf T, Shapiro DA: Oral IDN-6556, an antiapoptotic caspase inhibitor, may lower aminotransferase activity in patients with chronic hepatitis C. Hepatology. 2007 Aug;46(2):324-9. [Article]
- External Links
-
- PubChem Compound
- 12000240
- PubChem Substance
- 347827726
- ChemSpider
- 10172707
- ChEMBL
- CHEMBL197672
- ZINC
- ZINC000014191207
- Wikipedia
- Emricasan
Clinical Trials
- Clinical TrialsLearn More" title="" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
-
Phase Status Purpose Conditions Count 2 Active Not Recruiting Treatment Decompensated Cirrhosis 1 2 Completed Treatment Cholestasis/Hepatitis/Hepatocellular Carcinoma/Liver Transplantation 1 2 Completed Treatment Chronic Hepatitis C Virus (HCV) Infection 1 2 Completed Treatment Cirrhosis of the Liver 1 2 Completed Treatment Cirrhosis of the Liver/Fibrosis, Liver/Hepatic Fibrosis 1 2 Completed Treatment Cirrhosis of the Liver/没有n Alcoholic Steatohepatitis (NASH)/Portal Hypertension 2 2 Completed Treatment Cirrhosis of the Liver/Portal Hypertension 1 2 Completed Treatment Fatty Liver, Non-alcoholic Fatty Liver Disease, NAFLD/没有n Alcoholic Steatohepatitis (NASH) 1 2 Completed Treatment Fibrosis/Liver Disease/没有n Alcoholic Steatohepatitis (NASH) 1 2 Terminated Treatment Acute Alcoholic Hepatitis/Acute fulminant liver failure/Acute on Chronic Hepatic Failure/Cirrhosis of the Liver 1
Pharmacoeconomics
- Manufacturers
-
没有t Available
- Packagers
-
没有t Available
- Dosage Forms
- 没有t Available
- Prices
- 没有t Available
- Patents
- 没有t Available
Properties
- State
- Solid
- Experimental Properties
- 没有t Available
- Predicted Properties
-
Property Value 酸ce Water Solubility 0.00213 mg/mL ALOGPS logP 3.48 ALOGPS logP 3.42 ChemAxon logS -5.4 ALOGPS pKa (Strongest Acidic) 3.51 ChemAxon pKa (Strongest Basic) -4.3 ChemAxon Physiological Charge -1 ChemAxon Hydrogen Acceptor Count 7 ChemAxon Hydrogen Donor Count 4 ChemAxon Polar Surface Area 150.9 Å2 ChemAxon Rotatable Bond Count 12 ChemAxon Refractivity 132.39 m3·mol-1 ChemAxon Polarizability 51.56 Å3 ChemAxon Number of Rings 2 ChemAxon Bioavailability 0 ChemAxon Rule of Five 没有 ChemAxon Ghose Filter 没有 ChemAxon Veber's Rule 没有 ChemAxon MDDR-like Rule 没有 ChemAxon - Predicted ADMET Features
- 没有t Available
Spectra
- Mass Spec (NIST)
- 没有t Available
- Spectra
-
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS 没有t Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS 没有t Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS 没有t Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS 没有t Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS 没有t Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS 没有t Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
-
Unknown
- General Function
- Endopeptidase activity
- Specific Function
- Thiol protease that cleaves IL-1 beta between an Asp and an Ala, releasing the mature cytokine which is involved in a variety of inflammatory processes. Important for defense against pathogens. Cle...
- Gene Name
- CASP1
- Uniprot ID
- P29466
- Uniprot Name
- Caspase-1
- 分子量
- 45158.215 Da
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
-
Unknown
- General Function
- Phospholipase a2 activator activity
- Specific Function
- Involved in the activation cascade of caspases responsible for apoptosis execution. At the onset of apoptosis it proteolytically cleaves poly(ADP-ribose) polymerase (PARP) at a '216-Asp-|-Gly-217' ...
- Gene Name
- CASP3
- Uniprot ID
- P42574
- Uniprot Name
- Caspase-3
- 分子量
- 31607.58 Da
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
-
Unknown
- General Function
- Cysteine-type peptidase activity
- Specific Function
- Involved in the activation cascade of caspases responsible for apoptosis execution. Cleaves and activates sterol regulatory element binding proteins (SREBPs). Proteolytically cleaves poly(ADP-ribos...
- Gene Name
- CASP7
- Uniprot ID
- P55210
- Uniprot Name
- Caspase-7
- 分子量
- 34276.48哒
Drug created at November 18, 2007 18:24 / Updated at February 21, 2021 18:51