ID: ALA1472465
Chembl Id: CHEMBL1472465
PubChem CID: 2957350
Max Phase: Preclinical
Molecular Formula: C10H10N6O4
Molecular Weight: 278.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc([N+](=O)[O-])ccc1NC(=O)Nn1cnnc1
Standard InChI: InChI=1S/C10H10N6O4/c1-20-9-4-7(16(18)19)2-3-8(9)13-10(17)14-15-5-11-12-6-15/h2-6H,1H3,(H2,13,14,17)
Standard InChI Key: IYTJKLNXJPYZDY-UHFFFAOYSA-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: 278.23 | Molecular Weight (Monoisotopic): 278.0764 | AlogP: 0.97 | #Rotatable Bonds: 4 |
| Polar Surface Area: 124.21 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.05 | CX Basic pKa: 1.19 | CX LogP: -0.67 | CX LogD: -0.68 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.63 | Np Likeness Score: -2.12 |
| 1. PubChem BioAssay data set, |
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