ID: ALA1415423
Chembl Id: CHEMBL1415423
PubChem CID: 18077226
Max Phase: Preclinical
Molecular Formula: C13H8N2O4
Molecular Weight: 256.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Oc1ccc(-c2nnco2)cc1)c1ccco1
Standard InChI: InChI=1S/C13H8N2O4/c16-13(11-2-1-7-17-11)19-10-5-3-9(4-6-10)12-15-14-8-18-12/h1-8H
Standard InChI Key: OMQJLFZBYKPLOB-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: 256.22 | Molecular Weight (Monoisotopic): 256.0484 | AlogP: 2.55 | #Rotatable Bonds: 3 |
| Polar Surface Area: 78.36 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.70 | CX LogD: 1.70 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.53 | Np Likeness Score: -1.69 |
| 1. PubChem BioAssay data set, |
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