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2-[(methylsulfonyl)anilino]-N-[2-(phenylsulfanyl)phenyl]propanamide
ID: ALA1392464
Max Phase: Preclinical
Molecular Formula: C22H22N2O3S2
Molecular Weight: 426.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C(=O)Nc1ccccc1Sc1ccccc1)N(c1ccccc1)S(C)(=O)=O
Standard InChI: InChI=1S/C22H22N2O3S2/c1-17(24(29(2,26)27)18-11-5-3-6-12-18)22(25)23-20-15-9-10-16-21(20)28-19-13-7-4-8-14-19/h3-17H,1-2H3,(H,23,25)
Standard InChI Key: BSAPOTTZWCQXNU-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: 426.56 | Molecular Weight (Monoisotopic): 426.1072 | AlogP: 4.63 | #Rotatable Bonds: 7 |
| Polar Surface Area: 66.48 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.74 | CX Basic pKa: | CX LogP: 4.24 | CX LogD: 4.24 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.60 | Np Likeness Score: -1.56 |
References
| 1. PubChem BioAssay data set, |
