ID: ALA2006168
Chembl Id: CHEMBL2006168
PubChem CID: 16409834
Max Phase: Preclinical
Molecular Formula: C15H14N8
Molecular Weight: 306.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cn1nnnc1N=N/C(=N/Nc1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C15H14N8/c1-23-15(20-21-22-23)19-18-14(12-8-4-2-5-9-12)17-16-13-10-6-3-7-11-13/h2-11,16H,1H3/b17-14+,19-18?
Standard InChI Key: NCVHOSOLDNCFRL-HQBRGBFESA-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: 306.33 | Molecular Weight (Monoisotopic): 306.1341 | AlogP: 2.77 | #Rotatable Bonds: 4 |
| Polar Surface Area: 92.71 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.71 | CX Basic pKa: 0.45 | CX LogP: 3.70 | CX LogD: 3.70 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.35 | Np Likeness Score: -1.46 |
| 1. PubChem BioAssay data set, |
Source(1):
