Identification
- Generic Name
- 4-[4-AMINO-6-(5-CHLORO-1H-INDOL-4-YLMETHYL)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE
- DrugBank Accession Number
- DB07337
- Background
-
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
-
Structure for 4-[4-AMINO-6-(5-CHLORO-1H-INDOL-4-YLMETHYL)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE (DB07337)
- Weight
-
Average: 375.814
Monoisotopic: 375.09992119 - Chemical Formula
- C19H14ClN7
- 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 UGag-Pol polyprotein Not Available - 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 indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Indoles and derivatives
- Sub Class
- Indoles
- Direct Parent
- Indoles
- Alternative Parents
- Benzonitriles/Aniline and substituted anilines/1,3,5-triazine-2,4-diamines/Aryl chlorides/1,3,5-triazines/Pyrroles/Heteroaromatic compounds/Secondary amines/Nitriles/Azacyclic compounds show 4 more
- Substituents
- 1,3,5-triazine/2,4-diamine-s-triazine/Amine/Amino-1,3,5-triazine/Aminotriazine/Aniline or substituted anilines/Aromatic heteropolycyclic compound/Aryl chloride/Aryl halide/Azacycle show 17 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- SOKOHDQTKSROQZ-UHFFFAOYSA-N
- InChI
-
InChI=1S/C19H14ClN7/c20-15-5-6-16-13(7-8-23-16)14(15)9-17-25-18(22)27-19(26-17)24-12-3-1-11(10-21)2-4-12/h1-8,23H,9H2,(H3,22,24,25,26,27)
- IUPAC Name
-
4-({4-amino-6-[(5-chloro-1H-indol-4-yl)methyl]-1,3,5-triazin-2-yl}amino)benzonitrile
- SMILES
-
NC1=NC(CC2=C3C=CNC3=CC=C2Cl)=NC(NC2=CC=C(C=C2)C#N)=N1
References
- 一般引用
- Not Available
- External Links
-
- PubChem Compound
- 448533
- PubChem Substance
- 99443808
- ChemSpider
- 395302
- ChEMBL
- CHEMBL313405
- ZINC
- ZINC000003605954
- PDBe Ligand
- ABZ
- PDB Entries
- 1s9g
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 0.0137 mg/mL ALOGPS logP 4.13 ALOGPS logP 4.42 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 10.89 Chemaxon pKa (Strongest Basic) 5.96 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 116.3 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 106.56 m3·mol-1 Chemaxon Polarizability 37.74 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like规则 No Chemaxon - Predicted ADMET Features
-
Property Value Probability Human Intestinal Absorption + 0.9919 Blood Brain Barrier + 0.9342 Caco-2 permeable - 0.5136 P-glycoprotein substrate Non-substrate 0.7072 P-glycoprotein inhibitor I Non-inhibitor 0.8215 P-glycoprotein inhibitor II Inhibitor 0.6624 Renal organic cation transporter Non-inhibitor 0.5648 CYP450 2 c9衬底 Non-substrate 0.8505 CYP450 2D6 substrate Non-substrate 0.8859 CYP450 3A4 substrate Non-substrate 0.6142 CYP450 1A2 substrate Inhibitor 0.9149 CYP450 2C9 inhibitor Non-inhibitor 0.5067 CYP450 2D6 inhibitor Non-inhibitor 0.5172 CYP450 2C19 inhibitor Non-inhibitor 0.508 CYP450 3A4 inhibitor Inhibitor 0.8089 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7568 Ames test Non AMES toxic 0.6952 Carcinogenicity Non-carcinogens 0.905 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.9745 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8285 hERG inhibition (predictor II) Non-inhibitor 0.8457
Spectra
- 质量规范(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
Build, predict & validate machine-learning models
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
- Not Available
- Pharmacological action
-
Unknown
- General Function
- Zinc ion binding
- Specific Function
- Gag-Pol polyprotein: Mediates, with Gag polyrotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spher...
- Gene Name
- gag-pol
- Uniprot ID
- P03366
- Uniprot Name
- Gag-Pol polyprotein
- 分子量
- 163287.51 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 21:20 / Updated at June 12, 2020 16:52