ID: ALA1403497
Chembl Id: CHEMBL1403497
Cas Number: 361992-29-2
PubChem CID: 2269367
Max Phase: Preclinical
Molecular Formula: C9H8N2O4
Molecular Weight: 208.17
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1CC(=O)N(Cc2ccco2)C(=O)N1
Standard InChI: InChI=1S/C9H8N2O4/c12-7-4-8(13)11(9(14)10-7)5-6-2-1-3-15-6/h1-3H,4-5H2,(H,10,12,14)
Standard InChI Key: WNSAVOLNDMMVNP-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: 208.17 | Molecular Weight (Monoisotopic): 208.0484 | AlogP: 0.25 | #Rotatable Bonds: 2 |
| Polar Surface Area: 79.62 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.87 | CX Basic pKa: ┄ | CX LogP: -0.26 | CX LogD: -2.49 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.71 | Np Likeness Score: -1.45 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
