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SID24832567
ID: ALA1600264
Chembl Id: CHEMBL1600264
PubChem CID: 2337135
Max Phase: Preclinical
Molecular Formula: C15H13NO4
Molecular Weight: 271.27
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CN(C(=O)/C=C/c1ccco1)c1ccccc1C(=O)O
Standard InChI: InChI=1S/C15H13NO4/c1-16(13-7-3-2-6-12(13)15(18)19)14(17)9-8-11-5-4-10-20-11/h2-10H,1H3,(H,18,19)/b9-8+
Standard InChI Key: UQUZWWBPTZIMKC-CMDGGOBGSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 271.27 | Molecular Weight (Monoisotopic): 271.0845 | AlogP: 2.65 | #Rotatable Bonds: 4 |
| Polar Surface Area: 70.75 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.52 | CX Basic pKa: ┄ | CX LogP: 2.15 | CX LogD: -1.22 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.87 | Np Likeness Score: -1.05 |
References
| 1. PubChem BioAssay data set, |
