ID: ALA3197985
Chembl Id: CHEMBL3197985
PubChem CID: 5925834
Max Phase: Preclinical
Molecular Formula: C20H16N4O2
Molecular Weight: 344.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1cccc(N/N=C(\N=Nc2ccccc2)c2ccccc2)c1
Standard InChI: InChI=1S/C20H16N4O2/c25-20(26)16-10-7-13-18(14-16)22-24-19(15-8-3-1-4-9-15)23-21-17-11-5-2-6-12-17/h1-14,22H,(H,25,26)/b23-21?,24-19-
Standard InChI Key: WUJMXPZHXQXTCO-CDNKMLFNSA-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: 344.37 | Molecular Weight (Monoisotopic): 344.1273 | AlogP: 4.94 | #Rotatable Bonds: 5 |
| Polar Surface Area: 86.41 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.72 | CX Basic pKa: 2.52 | CX LogP: 5.29 | CX LogD: 2.67 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.30 | Np Likeness Score: -0.75 |
| 1. PubChem BioAssay data set, |
Source(1):
