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SID24812483
ID: ALA1446907
Chembl Id: CHEMBL1446907
PubChem CID: 16193669
Max Phase: Preclinical
Molecular Formula: C20H20N2O2S
Molecular Weight: 352.46
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CN(Cc1ccccc1)C(=O)CSc1cc(=O)n(C)c2ccccc12
Standard InChI: InChI=1S/C20H20N2O2S/c1-21(13-15-8-4-3-5-9-15)20(24)14-25-18-12-19(23)22(2)17-11-7-6-10-16(17)18/h3-12H,13-14H2,1-2H3
Standard InChI Key: LVRLLNJCZBNSBE-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: 352.46 | Molecular Weight (Monoisotopic): 352.1245 | AlogP: 3.29 | #Rotatable Bonds: 5 |
| Polar Surface Area: 42.31 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.14 | CX LogD: 2.14 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.66 | Np Likeness Score: -1.55 |
References
| 1. PubChem BioAssay data set, |
