ID: ALA4743789
Chembl Id: CHEMBL4743789
PubChem CID: 162647214
Max Phase: Preclinical
Molecular Formula: C14H13N3O
Molecular Weight: 239.28
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1ccc2nc(N)c(-c3ccc(O)cc3)n2c1
Standard InChI: InChI=1S/C14H13N3O/c1-9-2-7-12-16-14(15)13(17(12)8-9)10-3-5-11(18)6-4-10/h2-8,18H,15H2,1H3
Standard InChI Key: YOUVJLAWWDUBRV-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 239.28 | Molecular Weight (Monoisotopic): 239.1059 | AlogP: 2.60 | #Rotatable Bonds: 1 |
| Polar Surface Area: 63.55 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.01 | CX Basic pKa: 6.47 | CX LogP: 2.30 | CX LogD: 2.25 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.69 | Np Likeness Score: -0.92 |
| 1. Engström O,Belda O,Kullman-Magnusson M,Rapp M,Böhm K,Paul R,Henderson I,Derbyshire D,Karlström S,Parkes KEB,Zhao H. (2020) Discovery of USP7 small-molecule allosteric inhibitors., 30 (20): [PMID:32781219] [10.1016/j.bmcl.2020.127471] |
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