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SID51089383
ID: ALA1593042
Chembl Id: CHEMBL1593042
Cas Number: 899739-62-9
PubChem CID: 7423323
Max Phase: Preclinical
Molecular Formula: C18H22N2O4S
Molecular Weight: 362.45
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: COc1ccc(C(=O)NCCS(=O)(=O)NCCc2ccccc2)cc1
Standard InChI: InChI=1S/C18H22N2O4S/c1-24-17-9-7-16(8-10-17)18(21)19-13-14-25(22,23)20-12-11-15-5-3-2-4-6-15/h2-10,20H,11-14H2,1H3,(H,19,21)
Standard InChI Key: WJAHFLKYNXLBEJ-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: 362.45 | Molecular Weight (Monoisotopic): 362.1300 | AlogP: 1.59 | #Rotatable Bonds: 9 |
| Polar Surface Area: 84.50 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.99 | CX Basic pKa: ┄ | CX LogP: 1.57 | CX LogD: 1.57 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.71 | Np Likeness Score: -1.27 |
References
| 1. PubChem BioAssay data set, |
