ID: ALA151896
Chembl Id: CHEMBL151896
Cas Number: 173908-35-5
PubChem CID: 464849
Max Phase: Preclinical
Molecular Formula: C12H11ClN2O4S
Molecular Weight: 314.75
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)c1cccn1S(=O)(=O)c1cc(Cl)ccc1N
Standard InChI: InChI=1S/C12H11ClN2O4S/c1-19-12(16)10-3-2-6-15(10)20(17,18)11-7-8(13)4-5-9(11)14/h2-7H,14H2,1H3
Standard InChI Key: CFLIUILCSZVHJT-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: 314.75 | Molecular Weight (Monoisotopic): 314.0128 | AlogP: 1.75 | #Rotatable Bonds: 3 |
| 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: 0.52 | CX LogP: 1.68 | CX LogD: 1.68 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.69 | Np Likeness Score: -1.25 |
| 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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