ID: ALA150424
Chembl Id: CHEMBL150424
Cas Number: 173908-37-7
PubChem CID: 464854
Max Phase: Preclinical
Molecular Formula: C14H15ClN2O4S
Molecular Weight: 342.80
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)OC(=O)c1cccn1S(=O)(=O)c1cc(Cl)ccc1N
Standard InChI: InChI=1S/C14H15ClN2O4S/c1-9(2)21-14(18)12-4-3-7-17(12)22(19,20)13-8-10(15)5-6-11(13)16/h3-9H,16H2,1-2H3
Standard InChI Key: XYFHUOSUAQXPEP-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 342.80 | Molecular Weight (Monoisotopic): 342.0441 | AlogP: 2.53 | #Rotatable Bonds: 4 |
| Polar Surface Area: 91.39 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.59 | CX LogP: 2.45 | CX LogD: 2.45 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.68 | Np Likeness Score: -1.29 |
| 1. Artico M, Silvestri R, Massa S, Loi AG, Corrias S, Piras G, La Colla P.. (1996) 2-Sulfonyl-4-chloroanilino moiety: a potent pharmacophore for the anti-human immunodeficiency virus type 1 activity of pyrrolyl aryl sulfones., 39 (2): [PMID:8558522] [10.1021/jm950568w] |
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