Identification
- Generic Name
- AC-(D)PHE-PRO-BOROHOMOLYS-OH
- DrugBank Accession Number
- DB07659
- Background
-
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
-
Structure for AC-(D)PHE-PRO-BOROHOMOLYS-OH (DB07659)
- Weight
-
Average: 446.348
Monoisotopic: 446.270050716 - Chemical Formula
- C22H35BN4O5
- Synonyms
- Not Available
Pharmacology
- Indication
-
Not Available
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
-
Not Available
- Mechanism of action
-
Target Actions Organism UProthrombin Not Available Humans - Absorption
-
Not Available
- Volume of distribution
-
Not Available
- Protein binding
-
Not Available
- Metabolism
- Not Available
- Route of elimination
-
Not Available
- Half-life
-
Not Available
- Clearance
-
Not 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
-
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRsBrowse all" title="" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not 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.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
-
Not Available
- Chemical TaxonomyProvided byClassyfire
-
- Description
- This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Dipeptides
- Alternative Parents
- Proline and derivatives/N-acyl-alpha amino acids and derivatives/Alpha amino acid amides/Amphetamines and derivatives/Pyrrolidinecarboxamides/N-acylpyrrolidines/Tertiary carboxylic acid amides/Acetamides/Secondary carboxylic acid amides/Boronic acids show 8 more
- Substituents
- Acetamide/Alkylborane/Alpha-amino acid amide/Alpha-amino acid or derivatives/Alpha-dipeptide/Amine/Amino acid or derivatives/Amphetamine or derivatives/Aromatic heteromonocyclic compound/Azacycle show 28 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- AILSWIBFGYYZTK-AABGKKOBSA-N
- InChI
-
InChI=1S/C22H35BN4O5/c1-16(28)25-18(15-17-9-4-2-5-10-17)22(30)27-14-8-11-19(27)21(29)26-20(23(31)32)12-6-3-7-13-24/h2,4-5,9-10,18-20,31-32H,3,6-8,11-15,24H2,1H3,(H,25,28)(H,26,29)/t18-,19+,20+/m1/s1
- IUPAC Name
-
[(1R)-6-amino-1-{[(2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}hexyl]boronic acid
- SMILES
-
[H][C@@](CCCCCN)(NC(=O)[C@]1([H])CCCN1C(=O)[C@@]([H])(CC1=CC=CC=C1)NC(C)=O)B(O)O
References
- 一般引用
- Not Available
- External Links
-
- PubChem Compound
- 5288066
- PubChem Substance
- 99444130
- ChemSpider
- 4450304
- ZINC
- ZINC000169748502
- PDBe Ligand
- DI4
- PDB Entries
- 1lhf
Clinical Trials
- Clinical TrialsLearn More" title="" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
-
Phase Status Purpose Conditions Count
Pharmacoeconomics
- Manufacturers
-
Not Available
- Packagers
-
Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
-
Property Value Source Water Solubility 0.211 mg/mL ALOGPS logP 0.93 ALOGPS logP -0.62 Chemaxon logS -3.3 ALOGPS pKa (Strongest Acidic) 8.63 Chemaxon pKa (Strongest Basic) 10.21 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 144.99 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 116.62 m3·mol-1 Chemaxon Polarizability 48.88 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like规则 No Chemaxon - Predicted ADMET Features
-
Property Value Probability Human Intestinal Absorption - 0.7542 Blood Brain Barrier - 0.7737 Caco-2 permeable - 0.7529 P-glycoprotein substrate Substrate 0.7491 P-glycoprotein inhibitor I Non-inhibitor 0.9315 P-glycoprotein inhibitor II Non-inhibitor 0.987 Renal organic cation transporter Non-inhibitor 0.8588 CYP450 2C9 substrate Non-substrate 0.7548 CYP450 2D6 substrate Non-substrate 0.7591 CYP450 3A4 substrate Non-substrate 0.6421 CYP450 1A2 substrate Non-inhibitor 0.898 CYP450 2C9 inhibitor Non-inhibitor 0.8581 CYP450 2D6 inhibitor Non-inhibitor 0.9067 CYP450 2C19 inhibitor Non-inhibitor 0.7789 CYP450 3 a4酶抑制剂 Non-inhibitor 0.8286 CYP450 inhibitory promiscuity 低CYP抑制公关omiscuity 0.9754 Ames test Non AMES toxic 0.7122 Carcinogenicity Non-carcinogens 0.8601 Biodegradation Not ready biodegradable 0.8795 Rat acute toxicity 2.2297 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9017 hERG inhibition (predictor II) Non-inhibitor 0.705
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
-
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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Use our structured and evidence-based datasets tounlock new
insights and accelerate drug research.
insights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
-
Unknown
- General Function
- Thrombospondin receptor activity
- Specific Function
- Thrombin, which cleaves bonds after Arg and Lys, converts fibrinogen to fibrin and activates factors V, VII, VIII, XIII, and, in complex with thrombomodulin, protein C. Functions in blood homeostas...
- Gene Name
- F2
- Uniprot ID
- P00734
- Uniprot Name
- Prothrombin
- 分子量
- 70036.295 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 15, 2010 21:24 / Updated at June 12, 2020 16:52