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SID17514666
ID: ALA1605939
Chembl Id: CHEMBL1605939
Cas Number: 394226-34-7
PubChem CID: 1540799
Max Phase: Preclinical
Molecular Formula: C19H18ClN3O3S2
Molecular Weight: 435.96
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1nn(C(=O)CNS(=O)(=O)c2ccccc2)c(C)c1Sc1ccc(Cl)cc1
Standard InChI: InChI=1S/C19H18ClN3O3S2/c1-13-19(27-16-10-8-15(20)9-11-16)14(2)23(22-13)18(24)12-21-28(25,26)17-6-4-3-5-7-17/h3-11,21H,12H2,1-2H3
Standard InChI Key: JNDAGAXOGUNWDS-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: 435.96 | Molecular Weight (Monoisotopic): 435.0478 | AlogP: 3.92 | #Rotatable Bonds: 6 |
| Polar Surface Area: 81.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.11 | CX Basic pKa: 0.05 | CX LogP: 3.23 | CX LogD: 3.22 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.63 | Np Likeness Score: -1.88 |
References
| 1. PubChem BioAssay data set, |
