ID: ALA585139
Chembl Id: CHEMBL585139
PubChem CID: 2283665
Max Phase: Preclinical
Molecular Formula: C23H18N2O4S
Molecular Weight: 418.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccccc4)o3)C2=O)c1
Standard InChI: InChI=1S/C23H18N2O4S/c1-15-6-5-9-17(12-15)24-21(26)14-25-22(27)20(30-23(25)28)13-18-10-11-19(29-18)16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,24,26)/b20-13-
Standard InChI Key: FBUVXWJEHXSTCR-MOSHPQCFSA-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: 418.47 | Molecular Weight (Monoisotopic): 418.0987 | AlogP: 4.93 | #Rotatable Bonds: 5 |
| Polar Surface Area: 79.62 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.15 | CX Basic pKa: ┄ | CX LogP: 4.13 | CX LogD: 4.13 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.59 | Np Likeness Score: -2.03 |
| 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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