| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2448005
Max Phase: Preclinical
Molecular Formula: C12H9Cl4NS
Molecular Weight: 304.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.Nc1ccc(Sc2ccc(Cl)cc2Cl)c(Cl)c1
Standard InChI: InChI=1S/C12H8Cl3NS.ClH/c13-7-1-3-11(9(14)5-7)17-12-4-2-8(16)6-10(12)15;/h1-6H,16H2;1H
Standard InChI Key: WVCCGXUWURXFKT-UHFFFAOYSA-N
Associated Targets(Human)
Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 760 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 304.63 | Molecular Weight (Monoisotopic): 302.9443 | AlogP: 5.38 | #Rotatable Bonds: 2 |
| Polar Surface Area: 26.02 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.94 | CX LogP: 5.15 | CX LogD: 5.15 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.75 | Np Likeness Score: -1.07 |
References
| 1. Liu G, Link JT, Pei Z, Reilly EB, Leitza S, Nguyen B, Marsh KC, Okasinski GF, von Geldern TW, Ormes M, Fowler K, Gallatin M.. (2000) Discovery of novel p-arylthio cinnamides as antagonists of leukocyte function-associated antigen-1/intracellular adhesion molecule-1 interaction. 1. Identification of an additional binding pocket based on an anilino diaryl sulfide lead., 43 (21): [PMID:11052808] [10.1021/jm0002782] |
Source
Source(1):