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SID7972994
ID: ALA1492686
Chembl Id: CHEMBL1492686
Cas Number: 145317-92-6
PubChem CID: 751373
Max Phase: Preclinical
Molecular Formula: C17H15NO3S2
Molecular Weight: 345.45
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CSc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccc(C)cc1
Standard InChI: InChI=1S/C17H15NO3S2/c1-12-8-10-14(11-9-12)23(19,20)16-17(22-2)21-15(18-16)13-6-4-3-5-7-13/h3-11H,1-2H3
Standard InChI Key: SOQGMJOQWMDRTC-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: 345.45 | Molecular Weight (Monoisotopic): 345.0493 | AlogP: 4.20 | #Rotatable Bonds: 4 |
| Polar Surface Area: 60.17 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.72 | CX LogD: 4.72 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.66 | Np Likeness Score: -1.47 |
References
| 1. PubChem BioAssay data set, |
