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ID: ALA3212529
Max Phase: Preclinical
Molecular Formula: C24H18ClN7S
Molecular Weight: 471.98
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CSc1nnc(-c2ccncc2)n1/N=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
Standard InChI: InChI=1S/C24H18ClN7S/c1-33-24-29-28-23(18-11-13-26-14-12-18)32(24)27-15-19-16-31(21-5-3-2-4-6-21)30-22(19)17-7-9-20(25)10-8-17/h2-16H,1H3/b27-15+
Standard InChI Key: ZFAPZTVIEFOANF-JFLMPSFJSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Properties Molecular Weight: 471.98Molecular Weight (Monoisotopic): 471.1033AlogP: 5.45#Rotatable Bonds: 6Polar Surface Area: 73.78Molecular Species: NEUTRALHBA: 8HBD: 0#RO5 Violations: 1HBA (Lipinski): 7HBD (Lipinski): 0#RO5 Violations (Lipinski): 1CX Acidic pKa: CX Basic pKa: 3.43CX LogP: 5.21CX LogD: 5.21Aromatic Rings: 5Heavy Atoms: 33QED Weighted: 0.24Np Likeness Score: -2.25
References 1. PubChem BioAssay data set,
