ID: ALA1311879
Chembl Id: CHEMBL1311879
Max Phase: Preclinical
Molecular Formula: C15H11N3O
Molecular Weight: 249.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1c(N=Nc2ccccn2)ccc2ccccc12
Standard InChI: InChI=1S/C15H11N3O/c19-15-12-6-2-1-5-11(12)8-9-13(15)17-18-14-7-3-4-10-16-14/h1-10,19H
Standard InChI Key: DKWJRBBUVAQOAC-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 |
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| Molecular Weight: 249.27 | Molecular Weight (Monoisotopic): 249.0902 | AlogP: 4.36 | #Rotatable Bonds: 2 |
| Polar Surface Area: 57.84 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.62 | CX Basic pKa: ┄ | CX LogP: 4.44 | CX LogD: 4.44 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.69 | Np Likeness Score: -0.58 |
| 1. PubChem BioAssay data set, |
Source(1):
