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SID24813248
ID: ALA1574073
Chembl Id: CHEMBL1574073
PubChem CID: 16193966
Max Phase: Preclinical
Molecular Formula: C17H19NO2S
Molecular Weight: 301.41
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: COc1ccccc1CNC(=O)c1csc2c1CCCC2
Standard InChI: InChI=1S/C17H19NO2S/c1-20-15-8-4-2-6-12(15)10-18-17(19)14-11-21-16-9-5-3-7-13(14)16/h2,4,6,8,11H,3,5,7,9-10H2,1H3,(H,18,19)
Standard InChI Key: OBGMAHKACQHVTJ-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: 301.41 | Molecular Weight (Monoisotopic): 301.1136 | AlogP: 3.57 | #Rotatable Bonds: 4 |
| Polar Surface Area: 38.33 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.98 | CX LogD: 3.98 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.94 | Np Likeness Score: -1.74 |
References
| 1. PubChem BioAssay data set, |
