ID: ALA1601122
Chembl Id: CHEMBL1601122
PubChem CID: 5730254
Max Phase: Preclinical
Molecular Formula: C14H12N2O
Molecular Weight: 224.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(/C=C/c2nc3ccccc3[nH]2)o1
Standard InChI: InChI=1S/C14H12N2O/c1-10-6-7-11(17-10)8-9-14-15-12-4-2-3-5-13(12)16-14/h2-9H,1H3,(H,15,16)/b9-8+
Standard InChI Key: PODOHRWTUCYSIX-CMDGGOBGSA-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: 224.26 | Molecular Weight (Monoisotopic): 224.0950 | AlogP: 3.63 | #Rotatable Bonds: 2 |
| Polar Surface Area: 41.82 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.59 | CX Basic pKa: 5.30 | CX LogP: 3.08 | CX LogD: 3.08 |
| Aromatic Rings: 3 | Heavy Atoms: 17 | QED Weighted: 0.72 | Np Likeness Score: -1.14 |
| 1. PubChem BioAssay data set, |
Source(1):
