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ID: ALA1547939
Max Phase: Preclinical
Molecular Formula: C19H22N2O2S
Molecular Weight: 342.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(NC(=O)C2CCN(C(=O)c3cccs3)CC2)c(C)c1
Standard InChI: InChI=1S/C19H22N2O2S/c1-13-5-6-16(14(2)12-13)20-18(22)15-7-9-21(10-8-15)19(23)17-4-3-11-24-17/h3-6,11-12,15H,7-10H2,1-2H3,(H,20,22)
Standard InChI Key: UGUIUZJTPVDBGK-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: 342.46 | Molecular Weight (Monoisotopic): 342.1402 | AlogP: 3.86 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.41 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.72 | CX LogD: 3.72 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.92 | Np Likeness Score: -2.52 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
