ID: ALA1484231
Chembl Id: CHEMBL1484231
PubChem CID: 4171355
Max Phase: Preclinical
Molecular Formula: C19H15N3O5
Molecular Weight: 365.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc([N+](=O)[O-])ccc1-c1ccc(C2Nc3ccccc3C(=O)N2O)o1
Standard InChI: InChI=1S/C19H15N3O5/c1-11-10-12(22(25)26)6-7-13(11)16-8-9-17(27-16)18-20-15-5-3-2-4-14(15)19(23)21(18)24/h2-10,18,20,24H,1H3
Standard InChI Key: RGOSQAVXTWDXKA-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: 365.35 | Molecular Weight (Monoisotopic): 365.1012 | AlogP: 4.12 | #Rotatable Bonds: 3 |
| Polar Surface Area: 108.85 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.14 | CX Basic pKa: ┄ | CX LogP: 4.13 | CX LogD: 3.68 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.41 | Np Likeness Score: -0.97 |
| 1. PubChem BioAssay data set, |
Source(1):
