ID: ALA1380801
Chembl Id: CHEMBL1380801
Cas Number: 714246-87-4
PubChem CID: 2772102
Max Phase: Preclinical
Molecular Formula: C11H6ClN5O3
Molecular Weight: 291.65
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=[N+]([O-])c1c(Nc2ccccn2)cc(Cl)c2nonc12
Standard InChI: InChI=1S/C11H6ClN5O3/c12-6-5-7(14-8-3-1-2-4-13-8)11(17(18)19)10-9(6)15-20-16-10/h1-5H,(H,13,14)
Standard InChI Key: IKHISGUWORJMOR-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: 291.65 | Molecular Weight (Monoisotopic): 291.0159 | AlogP: 2.92 | #Rotatable Bonds: 3 |
| Polar Surface Area: 106.98 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.63 | CX Basic pKa: 4.26 | CX LogP: 3.98 | CX LogD: 3.98 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.58 | Np Likeness Score: -2.08 |
| 1. PubChem BioAssay data set, |
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