ID: ALA1358862
Chembl Id: CHEMBL1358862
PubChem CID: 3868509
Max Phase: Preclinical
Molecular Formula: C16H13N3O3
Molecular Weight: 295.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(-c2cc(-c3ccccc3[N+](=O)[O-])[nH]n2)c(O)c1
Standard InChI: InChI=1S/C16H13N3O3/c1-10-6-7-12(16(20)8-10)14-9-13(17-18-14)11-4-2-3-5-15(11)19(21)22/h2-9,20H,1H3,(H,17,18)
Standard InChI Key: ISGWAECIAOMLHH-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: 295.30 | Molecular Weight (Monoisotopic): 295.0957 | AlogP: 3.67 | #Rotatable Bonds: 3 |
| Polar Surface Area: 92.05 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.15 | CX Basic pKa: 1.87 | CX LogP: 4.03 | CX LogD: 4.02 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.57 | Np Likeness Score: -1.20 |
| 1. PubChem BioAssay data set, |
Source(1):
