ID: ALA299714
Chembl Id: CHEMBL299714
Cas Number: 180905-84-4
PubChem CID: 464718
Max Phase: Preclinical
Molecular Formula: C13H13ClN2O4S
Molecular Weight: 328.78
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)c1cccn1S(=O)(=O)c1cc(Cl)ccc1N
Standard InChI: InChI=1S/C13H13ClN2O4S/c1-2-20-13(17)11-4-3-7-16(11)21(18,19)12-8-9(14)5-6-10(12)15/h3-8H,2,15H2,1H3
Standard InChI Key: SMNXJEBYPOVRHP-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 328.78 | Molecular Weight (Monoisotopic): 328.0285 | AlogP: 2.14 | #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: 0.56 | CX LogP: 2.04 | CX LogD: 2.04 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.69 | Np Likeness Score: -1.35 |
| 1. Artico M, Silvestri R, Pagnozzi E, Bruno B, Novellino E, Greco G, Massa S, Ettorre A, Loi AG, Scintu F, La Colla P.. (2000) Structure-based design, synthesis, and biological evaluation of novel pyrrolyl aryl sulfones: HIV-1 non-nucleoside reverse transcriptase inhibitors active at nanomolar concentrations., 43 (9): [PMID:10794705] [10.1021/jm9901125] |
| 2. Yadav A, Singh SK.. (2004) Threshold interaction energy of NRTI's (2'-deoxy 3'-substituted nucleosidic analogs of reverse transcriptase inhibitors) to undergo competitive inhibition., 14 (10): [PMID:15109677] [10.1016/s0960-894x(04)00205-7] |
| 3. 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] |
Source(1):
