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2-chloro-N-(5-(pyridin-4-yl)-1,3,4-thiadiazol-2-yl)quinoline-4-carboxamide
ID: ALA4560724
Chembl Id: CHEMBL4560724
PubChem CID: 123492330
Max Phase: Preclinical
Molecular Formula: C17H10ClN5OS
Molecular Weight: 367.82
Molecule Type: Unknown
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(Nc1nnc(-c2ccncc2)s1)c1cc(Cl)nc2ccccc12
Standard InChI: InChI=1S/C17H10ClN5OS/c18-14-9-12(11-3-1-2-4-13(11)20-14)15(24)21-17-23-22-16(25-17)10-5-7-19-8-6-10/h1-9H,(H,21,23,24)
Standard InChI Key: GKNABSCIYYIYLB-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: 367.82 | Molecular Weight (Monoisotopic): 367.0295 | AlogP: 4.05 | #Rotatable Bonds: 3 |
Polar Surface Area: 80.66 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 7.64 | CX Basic pKa: 2.98 | CX LogP: 3.31 | CX LogD: 3.13 |
Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.55 | Np Likeness Score: -2.13 |
References
1. (2015) Small molecule inhibitors of apobec3g and apobec3b, |