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8-chloro-2-methyl-9-(3-methylpyridin-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5(6H)-one
ID: ALA4863477
Chembl Id: CHEMBL4863477
PubChem CID: 156613411
Max Phase: Preclinical
Molecular Formula: C16H12ClN5O
Molecular Weight: 325.76
Molecule Type: Unknown
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1nc2c3cc(-c4ccncc4C)c(Cl)cc3[nH]c(=O)n2n1
Standard InChI: InChI=1S/C16H12ClN5O/c1-8-7-18-4-3-10(8)11-5-12-14(6-13(11)17)20-16(23)22-15(12)19-9(2)21-22/h3-7H,1-2H3,(H,20,23)
Standard InChI Key: FVTXWRGKBOWNPA-UHFFFAOYSA-N
Associated Targets(Human)
Molecule Features
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 325.76 | Molecular Weight (Monoisotopic): 325.0730 | AlogP: 2.90 | #Rotatable Bonds: 1 |
Polar Surface Area: 75.94 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 13.76 | CX Basic pKa: 5.20 | CX LogP: 3.62 | CX LogD: 3.61 |
Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.58 | Np Likeness Score: -1.21 |
References
1. Rietz TA, Teuscher KB, Mills JJ, Gogliotti RD, Lepovitz LT, Scaggs WR, Yoshida K, Luong K, Lee T, Fesik SW.. (2021) Fragment-Based Discovery of Small Molecules Bound to T-Cell Immunoglobulin and Mucin Domain-Containing Molecule 3 (TIM-3)., 64 (19.0): [PMID:34597046] [10.1021/acs.jmedchem.1c01336] |