ID: ALA1538196
Chembl Id: CHEMBL1538196
PubChem CID: 1713453
Max Phase: Preclinical
Molecular Formula: C16H11N3O2
Molecular Weight: 277.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#C/C(=C\Nc1ccccc1O)c1nc2ccccc2o1
Standard InChI: InChI=1S/C16H11N3O2/c17-9-11(10-18-12-5-1-3-7-14(12)20)16-19-13-6-2-4-8-15(13)21-16/h1-8,10,18,20H/b11-10+
Standard InChI Key: UNNYEWGSVAREMX-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: 277.28 | Molecular Weight (Monoisotopic): 277.0851 | AlogP: 3.51 | #Rotatable Bonds: 3 |
| Polar Surface Area: 82.08 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.49 | CX Basic pKa: ┄ | CX LogP: 2.69 | CX LogD: 2.69 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.57 | Np Likeness Score: -1.30 |
| 1. PubChem BioAssay data set, |
Source(1):
