ID: ALA3623528
Chembl Id: CHEMBL3623528
PubChem CID: 825140
Max Phase: Preclinical
Molecular Formula: C16H10N2O
Molecular Weight: 246.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc2nc3c(nc2c1)C(=O)c1ccccc1-3
Standard InChI: InChI=1S/C16H10N2O/c1-9-6-7-12-13(8-9)18-15-14(17-12)10-4-2-3-5-11(10)16(15)19/h2-8H,1H3
Standard InChI Key: WJVOOSKYBKCEBS-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: 246.27 | Molecular Weight (Monoisotopic): 246.0793 | AlogP: 3.15 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 42.85 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.72 | CX LogD: 3.72 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.48 | Np Likeness Score: -0.48 |
| 1. Zhang C, Li S, Ji L, Liu S, Li Z, Li S, Meng X.. (2015) Design, synthesis and antitumor activity of non-camptothecin topoisomerase I inhibitors., 25 (20): [PMID:26384290] [10.1016/j.bmcl.2015.06.042] |
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