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SID22410940
ID: ALA1313527
Chembl Id: CHEMBL1313527
PubChem CID: 2105853
Max Phase: Preclinical
Molecular Formula: C20H19NO2S
Molecular Weight: 337.44
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1ccc(S(=O)(=O)Nc2ccccc2-c2ccccc2)cc1C
Standard InChI: InChI=1S/C20H19NO2S/c1-15-12-13-18(14-16(15)2)24(22,23)21-20-11-7-6-10-19(20)17-8-4-3-5-9-17/h3-14,21H,1-2H3
Standard InChI Key: IQNOYMCGOALXJV-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: 337.44 | Molecular Weight (Monoisotopic): 337.1136 | AlogP: 4.77 | #Rotatable Bonds: 4 |
| Polar Surface Area: 46.17 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.73 | CX Basic pKa: ┄ | CX LogP: 5.13 | CX LogD: 4.99 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.75 | Np Likeness Score: -1.49 |
References
| 1. PubChem BioAssay data set, |
