ID: ALA1573002
Chembl Id: CHEMBL1573002
Cas Number: 296791-22-5
PubChem CID: 763432
Max Phase: Preclinical
Molecular Formula: C20H15N3O
Molecular Weight: 313.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1cccc(-c2nc3cc(C(=O)c4ccccc4)ccc3[nH]2)c1
Standard InChI: InChI=1S/C20H15N3O/c21-16-8-4-7-15(11-16)20-22-17-10-9-14(12-18(17)23-20)19(24)13-5-2-1-3-6-13/h1-12H,21H2,(H,22,23)
Standard InChI Key: RRVMMIGOODBROK-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: 313.36 | Molecular Weight (Monoisotopic): 313.1215 | AlogP: 4.04 | #Rotatable Bonds: 3 |
| Polar Surface Area: 71.77 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.95 | CX Basic pKa: 4.34 | CX LogP: 3.91 | CX LogD: 3.91 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.44 | Np Likeness Score: -0.97 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
