ID: ALA1323674
Chembl Id: CHEMBL1323674
PubChem CID: 135400682
Max Phase: Preclinical
Molecular Formula: C13H12N2O4
Molecular Weight: 260.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1CCCC(=O)C1=NNc1ccc(C(=O)O)cc1
Standard InChI: InChI=1S/C13H12N2O4/c16-10-2-1-3-11(17)12(10)15-14-9-6-4-8(5-7-9)13(18)19/h4-7,14H,1-3H2,(H,18,19)
Standard InChI Key: PYWHRNUXBNQWMD-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: 260.25 | Molecular Weight (Monoisotopic): 260.0797 | AlogP: 1.47 | #Rotatable Bonds: 3 |
| Polar Surface Area: 95.83 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.31 | CX Basic pKa: ┄ | CX LogP: 2.95 | CX LogD: -0.27 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.80 | Np Likeness Score: -0.67 |
| 1. PubChem BioAssay data set, |
Source(1):
