ID: ALA3397604
Chembl Id: CHEMBL3397604
PubChem CID: 44480389
Max Phase: Preclinical
Molecular Formula: C13H10N2O2
Molecular Weight: 226.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1Nc2ccc(-c3cccnc3)cc2CO1
Standard InChI: InChI=1S/C13H10N2O2/c16-13-15-12-4-3-9(6-11(12)8-17-13)10-2-1-5-14-7-10/h1-7H,8H2,(H,15,16)
Standard InChI Key: SCQIOSACWDQGRD-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 226.24 | Molecular Weight (Monoisotopic): 226.0742 | AlogP: 2.81 | #Rotatable Bonds: 1 |
| Polar Surface Area: 51.22 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.71 | CX Basic pKa: 4.73 | CX LogP: 2.01 | CX LogD: 2.01 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.81 | Np Likeness Score: -0.59 |
| 1. Grombein CM, Hu Q, Rau S, Zimmer C, Hartmann RW.. (2015) Heteroatom insertion into 3,4-dihydro-1H-quinolin-2-ones leads to potent and selective inhibitors of human and rat aldosterone synthase., 90 [PMID:25528333] [10.1016/j.ejmech.2014.12.022] |
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