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ID: ALA1528357
Max Phase: Preclinical
Molecular Formula: C20H22N2O2S
Molecular Weight: 354.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1ccc(NC(=O)N(Cc2ccco2)C(C)c2cccs2)cc1
Standard InChI: InChI=1S/C20H22N2O2S/c1-3-16-8-10-17(11-9-16)21-20(23)22(14-18-6-4-12-24-18)15(2)19-7-5-13-25-19/h4-13,15H,3,14H2,1-2H3,(H,21,23)
Standard InChI Key: UOXPQCRLHSVSMA-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 |
|---|
Properties
| Molecular Weight: 354.48 | Molecular Weight (Monoisotopic): 354.1402 | AlogP: 5.70 | #Rotatable Bonds: 6 |
| Polar Surface Area: 45.48 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.65 | CX Basic pKa: | CX LogP: 5.12 | CX LogD: 5.12 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.62 | Np Likeness Score: -2.14 |
References
| 1. PubChem BioAssay data set, |
