ID: ALA1971142
Chembl Id: CHEMBL1971142
PubChem CID: 5338360
Max Phase: Preclinical
Molecular Formula: C15H12N2O4
Molecular Weight: 284.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1ccc(N/N=C/c2ccc3c(c2)OCO3)cc1
Standard InChI: InChI=1S/C15H12N2O4/c18-15(19)11-2-4-12(5-3-11)17-16-8-10-1-6-13-14(7-10)21-9-20-13/h1-8,17H,9H2,(H,18,19)/b16-8+
Standard InChI Key: UQWKEMMXLQFRRL-LZYBPNLTSA-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: 284.27 | Molecular Weight (Monoisotopic): 284.0797 | AlogP: 2.56 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.15 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.79 | CX Basic pKa: 4.18 | CX LogP: 2.42 | CX LogD: 0.31 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.67 | Np Likeness Score: -0.77 |
| 1. PubChem BioAssay data set, |
Source(1):
