ID: ALA1548894
Chembl Id: CHEMBL1548894
Cas Number: 956504-56-6
PubChem CID: 2497380
Max Phase: Preclinical
Molecular Formula: C16H13N3O
Molecular Weight: 263.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=Cc1cn(Cc2ccccc2)nc1-c1cccnc1
Standard InChI: InChI=1S/C16H13N3O/c20-12-15-11-19(10-13-5-2-1-3-6-13)18-16(15)14-7-4-8-17-9-14/h1-9,11-12H,10H2
Standard InChI Key: WLALNLLKMJDSEF-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: 263.30 | Molecular Weight (Monoisotopic): 263.1059 | AlogP: 2.81 | #Rotatable Bonds: 4 |
| Polar Surface Area: 47.78 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.13 | CX LogP: 2.65 | CX LogD: 2.65 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.68 | Np Likeness Score: -1.54 |
| 1. PubChem BioAssay data set, |
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