ID: ALA585545
Chembl Id: CHEMBL585545
PubChem CID: 2264545
Max Phase: Preclinical
Molecular Formula: C23H16ClNO4S
Molecular Weight: 437.90
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(C(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccc(Cl)cc4)o3)C2=O)cc1
Standard InChI: InChI=1S/C23H16ClNO4S/c1-14-2-4-15(5-3-14)19(26)13-25-22(27)21(30-23(25)28)12-18-10-11-20(29-18)16-6-8-17(24)9-7-16/h2-12H,13H2,1H3/b21-12-
Standard InChI Key: CGYYIFBEGMCBSD-MTJSOVHGSA-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: 437.90 | Molecular Weight (Monoisotopic): 437.0489 | AlogP: 5.83 | #Rotatable Bonds: 5 |
| Polar Surface Area: 67.59 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.74 | CX Basic pKa: ┄ | CX LogP: 5.05 | CX LogD: 5.05 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.37 | Np Likeness Score: -1.65 |
| 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] |
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