ID: ALA3196917
Chembl Id: CHEMBL3196917
PubChem CID: 5334895
Max Phase: Preclinical
Molecular Formula: C18H24N8O3
Molecular Weight: 400.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=[N+]([O-])c1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)o1
Standard InChI: InChI=1S/C18H24N8O3/c27-26(28)15-8-7-14(29-15)13-19-23-16-20-17(24-9-3-1-4-10-24)22-18(21-16)25-11-5-2-6-12-25/h7-8,13H,1-6,9-12H2,(H,20,21,22,23)/b19-13+
Standard InChI Key: VQYZZPLRCWHTKJ-CPNJWEJPSA-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: 400.44 | Molecular Weight (Monoisotopic): 400.1971 | AlogP: 2.80 | #Rotatable Bonds: 6 |
| Polar Surface Area: 125.82 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.04 | CX Basic pKa: 5.53 | CX LogP: 4.73 | CX LogD: 3.94 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.44 | Np Likeness Score: -1.65 |
| 1. PubChem BioAssay data set, |
Source(1):
