ID: ALA578416
Chembl Id: CHEMBL578416
PubChem CID: 5731254
Max Phase: Preclinical
Molecular Formula: C17H13Cl2NO3S
Molecular Weight: 382.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCN1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)C1=O
Standard InChI: InChI=1S/C17H13Cl2NO3S/c1-2-7-20-16(21)15(24-17(20)22)9-11-4-6-14(23-11)12-5-3-10(18)8-13(12)19/h3-6,8-9H,2,7H2,1H3/b15-9-
Standard InChI Key: OAWQROHSZJHVRU-DHDCSXOGSA-N
| 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: 382.27 | Molecular Weight (Monoisotopic): 380.9993 | AlogP: 5.70 | #Rotatable Bonds: 4 |
| Polar Surface Area: 50.52 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.79 | CX LogD: 4.79 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.64 | Np Likeness Score: -1.99 |
| 1. Faridi MH, Maiguel D, Barth CJ, Stoub D, Day R, Schürer S, Gupta V.. (2009) Identification of novel agonists of the integrin CD11b/CD18., 19 (24): [PMID:19879752] [10.1016/j.bmcl.2009.10.077] |
Source(1):
