ID: ALA2007227
Chembl Id: CHEMBL2007227
PubChem CID: 6899631
Max Phase: Preclinical
Molecular Formula: C17H12N4
Molecular Weight: 272.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C(=N/NC1=Nc2cccc3cccc1c23)\c1cccnc1
Standard InChI: InChI=1S/C17H12N4/c1-5-13-6-2-8-15-16(13)14(7-1)17(20-15)21-19-11-12-4-3-9-18-10-12/h1-11H,(H,20,21)/b19-11+
Standard InChI Key: JIMLXYXCMRNIKK-YBFXNURJSA-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: 272.31 | Molecular Weight (Monoisotopic): 272.1062 | AlogP: 3.25 | #Rotatable Bonds: 2 |
| Polar Surface Area: 49.64 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.20 | CX LogP: 2.95 | CX LogD: 2.95 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.57 | Np Likeness Score: -1.04 |
| 1. PubChem BioAssay data set, |
Source(1):
