ID: ALA1471612
Chembl Id: CHEMBL1471612
PubChem CID: 826461
Max Phase: Preclinical
Molecular Formula: C17H14N2O2
Molecular Weight: 278.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=[N+]([O-])/C=C/c1cn(Cc2ccccc2)c2ccccc12
Standard InChI: InChI=1S/C17H14N2O2/c20-19(21)11-10-15-13-18(12-14-6-2-1-3-7-14)17-9-5-4-8-16(15)17/h1-11,13H,12H2/b11-10+
Standard InChI Key: RCSINHHQJFROGR-ZHACJKMWSA-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: 278.31 | Molecular Weight (Monoisotopic): 278.1055 | AlogP: 3.94 | #Rotatable Bonds: 4 |
| Polar Surface Area: 48.07 | Molecular Species: ┄ | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.18 | CX LogD: 4.18 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.54 | Np Likeness Score: -1.01 |
| 1. PubChem BioAssay data set, |
Source(1):
