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SID14723797
ID: ALA1372509
Chembl Id: CHEMBL1372509
PubChem CID: 1091512
Max Phase: Preclinical
Molecular Formula: C22H18N2O4
Molecular Weight: 374.40
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: COc1ccc(NC(=O)Cn2cc(C(=O)c3ccco3)c3ccccc32)cc1
Standard InChI: InChI=1S/C22H18N2O4/c1-27-16-10-8-15(9-11-16)23-21(25)14-24-13-18(17-5-2-3-6-19(17)24)22(26)20-7-4-12-28-20/h2-13H,14H2,1H3,(H,23,25)
Standard InChI Key: JVKIITLFSOHXOJ-UHFFFAOYSA-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: 374.40 | Molecular Weight (Monoisotopic): 374.1267 | AlogP: 4.11 | #Rotatable Bonds: 6 |
| Polar Surface Area: 73.47 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.81 | CX Basic pKa: ┄ | CX LogP: 3.57 | CX LogD: 3.57 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.52 | Np Likeness Score: -1.62 |
References
| 1. PubChem BioAssay data set, |
