NAV

4-[4-AMINO-6-(5-CHLORO-1H-INDOL-4-YLMETHYL)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE

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
3D
Similar Structures
Weight
Average: 375.814
Monoisotopic: 375.09992119
Chemical Formula
C19H14ClN7
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGag-Pol polyproteinNot 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
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
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 by Classyfire
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
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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

General References
Not Available
PubChem Compound
448533
PubChem Substance
99443808
ChemSpider
395302
ChEMBL
CHEMBL313405
ZINC
ZINC000003605954
PDBe Ligand
ABZ
PDB Entries
1s9g

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.0137 mg/mLALOGPS
logP4.13ALOGPS
logP4.42Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)10.89Chemaxon
pKa (Strongest Basic)5.96Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area116.3 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity106.56 m3·mol-1Chemaxon
Polarizability37.74 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9919
Blood Brain Barrier+0.9342
Caco-2 permeable-0.5136
P-glycoprotein substrateNon-substrate0.7072
P-glycoprotein inhibitor INon-inhibitor0.8215
P-glycoprotein inhibitor IIInhibitor0.6624
Renal organic cation transporterNon-inhibitor0.5648
CYP450 2C9 substrateNon-substrate0.8505
CYP450 2D6 substrateNon-substrate0.8859
CYP450 3A4 substrateNon-substrate0.6142
CYP450 1A2 substrateInhibitor0.9149
CYP450 2C9 inhibitorNon-inhibitor0.5067
CYP450 2D6 inhibitorNon-inhibitor0.5172
CYP450 2C19 inhibitorNon-inhibitor0.508
CYP450 3A4 inhibitorInhibitor0.8089
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7568
Ames testNon AMES toxic0.6952
CarcinogenicityNon-carcinogens0.905
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.9745 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8285
hERG inhibition (predictor II)Non-inhibitor0.8457
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0009000000-4a2357319d5dacdba886
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0009000000-9bda2a26a413d600a108
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0089-9004000000-a82f92fd7a28a4429247
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4j-0219000000-1050ff3e24633c43bfb7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-3ad2d20278a3e8f945fa
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9510000000-60c9591f18defb6107eb
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-183.38763
predicted
DeepCCS 1.0 (2019)
[M+H]+185.74565
predicted
DeepCCS 1.0 (2019)
[M+Na]+192.65947
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Gag-Pol polyprotein
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
Molecular Weight
163287.51 Da
References
  1. 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