ID: ALA149275
Chembl Id: CHEMBL149275
Cas Number: 173908-38-8
PubChem CID: 464856
Max Phase: Preclinical
Molecular Formula: C14H13ClN2O4S
Molecular Weight: 340.79
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CCOC(=O)c1cccn1S(=O)(=O)c1cc(Cl)ccc1N
Standard InChI: InChI=1S/C14H13ClN2O4S/c1-2-8-21-14(18)12-4-3-7-17(12)22(19,20)13-9-10(15)5-6-11(13)16/h2-7,9H,1,8,16H2
Standard InChI Key: VPTUKIJZQGRZHS-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: 340.79 | Molecular Weight (Monoisotopic): 340.0285 | AlogP: 2.30 | #Rotatable Bonds: 5 |
| 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: 0.55 | CX LogP: 2.41 | CX LogD: 2.41 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.51 | Np Likeness Score: -1.19 |
| 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] |
Source(1):
