The store will not work correctly when cookies are disabled.
8-Methyl-6-(prop-1-yn-1-yl)-2-((pyrimidin-2-ylthio)methyl)quinazolin-4(3H)-one
ID: ALA5173275
Chembl Id: CHEMBL5173275
PubChem CID: 168275249
Max Phase: Preclinical
Molecular Formula: C17H14N4OS
Molecular Weight: 322.39
Associated Items:
Names and Identifiers
Canonical SMILES: CC#Cc1cc(C)c2nc(CSc3ncccn3)[nH]c(=O)c2c1
Standard InChI: InChI=1S/C17H14N4OS/c1-3-5-12-8-11(2)15-13(9-12)16(22)21-14(20-15)10-23-17-18-6-4-7-19-17/h4,6-9H,10H2,1-2H3,(H,20,21,22)
Standard InChI Key: GPXOUXWROPRZGO-UHFFFAOYSA-N
Associated Targets(Human)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 322.39 | Molecular Weight (Monoisotopic): 322.0888 | AlogP: 2.69 | #Rotatable Bonds: 3 |
| Polar Surface Area: 71.53 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.71 | CX Basic pKa: 5.12 | CX LogP: 3.02 | CX LogD: 3.03 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.46 | Np Likeness Score: -1.29 |
References
| 1. Kirby IT, Person A, Cohen M.. (2021) Rational design of selective inhibitors of PARP4., 12 (11.0): [PMID:34825190] [10.1039/D1MD00195G] |
