ID: ALA1995275
Chembl Id: CHEMBL1995275
PubChem CID: 6881992
Max Phase: Preclinical
Molecular Formula: C13H11N3O2
Molecular Weight: 241.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(N/N=C/C=C\c1ccco1)c1cccnc1
Standard InChI: InChI=1S/C13H11N3O2/c17-13(11-4-1-7-14-10-11)16-15-8-2-5-12-6-3-9-18-12/h1-10H,(H,16,17)/b5-2-,15-8+
Standard InChI Key: CTXDMWBPCBADRF-LJSZJNSQSA-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: 241.25 | Molecular Weight (Monoisotopic): 241.0851 | AlogP: 2.10 | #Rotatable Bonds: 4 |
| Polar Surface Area: 67.49 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.67 | CX Basic pKa: 3.51 | CX LogP: 1.10 | CX LogD: 1.10 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.66 | Np Likeness Score: -1.80 |
| 1. PubChem BioAssay data set, |
Source(1):
