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8-Methyl-6-(phenylethynyl)-2-((pyrimidin-2-ylthio)methyl)quinazolin-4(3H)-one ID: ALA5200715
Chembl Id: CHEMBL5200715
PubChem CID: 168291339
Max Phase: Preclinical
Molecular Formula: C22H16N4OS
Molecular Weight: 384.46
Associated Items:
Names and Identifiers Canonical SMILES: Cc1cc(C#Cc2ccccc2)cc2c(=O)[nH]c(CSc3ncccn3)nc12
Standard InChI: InChI=1S/C22H16N4OS/c1-15-12-17(9-8-16-6-3-2-4-7-16)13-18-20(15)25-19(26-21(18)27)14-28-22-23-10-5-11-24-22/h2-7,10-13H,14H2,1H3,(H,25,26,27)
Standard InChI Key: JKHJQNAEDOTABT-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: 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
Calculated Properties Molecular Weight: 384.46Molecular Weight (Monoisotopic): 384.1045AlogP: 3.71#Rotatable Bonds: 3Polar Surface Area: 71.53Molecular Species: NEUTRALHBA: 5HBD: 1#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 9.70CX Basic pKa: 5.06CX LogP: 4.15CX LogD: 4.17Aromatic Rings: 4Heavy Atoms: 28QED Weighted: 0.33Np Likeness Score: -1.53
References 1. Kirby IT, Person A, Cohen M.. (2021) Rational design of selective inhibitors of PARP4., 12 (11.0): [PMID:34825190 ] [10.1039/D1MD00195G ]