ID: ALA151411
Chembl Id: CHEMBL151411
Cas Number: 173908-41-3
PubChem CID: 464830
Max Phase: Preclinical
Molecular Formula: C14H16N2O4S
Molecular Weight: 308.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)c1cccn1S(=O)(=O)c1cc(C)ccc1N
Standard InChI: InChI=1S/C14H16N2O4S/c1-3-20-14(17)12-5-4-8-16(12)21(18,19)13-9-10(2)6-7-11(13)15/h4-9H,3,15H2,1-2H3
Standard InChI Key: XIGWJQLIOYLFKX-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: 308.36 | Molecular Weight (Monoisotopic): 308.0831 | AlogP: 1.79 | #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: 1.56 | CX LogP: 1.95 | CX LogD: 1.95 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.69 | Np Likeness Score: -1.22 |
| 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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