ID: ALA1577064
Chembl Id: CHEMBL1577064
PubChem CID: 2912777
Max Phase: Preclinical
Molecular Formula: C12H10N2O4
Molecular Weight: 246.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(N2C(=O)C=CC2=O)c([N+](=O)[O-])cc1C
Standard InChI: InChI=1S/C12H10N2O4/c1-7-5-9(10(14(17)18)6-8(7)2)13-11(15)3-4-12(13)16/h3-6H,1-2H3
Standard InChI Key: YVCAYKROBQIQLW-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: 246.22 | Molecular Weight (Monoisotopic): 246.0641 | AlogP: 1.64 | #Rotatable Bonds: 2 |
| Polar Surface Area: 80.52 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.21 | CX LogD: 2.21 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.45 | Np Likeness Score: -0.86 |
| 1. PubChem BioAssay data set, |
Source(1):
