ID: ALA1581590
Chembl Id: CHEMBL1581590
Cas Number: 93585-00-3
PubChem CID: 6166749
Max Phase: Preclinical
Molecular Formula: C17H14N2O
Molecular Weight: 262.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cn1c(=O)c(/C=C/c2ccccc2)nc2ccccc21
Standard InChI: InChI=1S/C17H14N2O/c1-19-16-10-6-5-9-14(16)18-15(17(19)20)12-11-13-7-3-2-4-8-13/h2-12H,1H3/b12-11+
Standard InChI Key: OZMKUHPCTODLRM-VAWYXSNFSA-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 |
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| Molecular Weight: 262.31 | Molecular Weight (Monoisotopic): 262.1106 | AlogP: 3.10 | #Rotatable Bonds: 2 |
| Polar Surface Area: 34.89 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.41 | CX LogP: 3.45 | CX LogD: 3.45 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.71 | Np Likeness Score: -0.58 |
| 1. PubChem BioAssay data set, |
Source(1):
