ID: ALA572073
Chembl Id: CHEMBL572073
PubChem CID: 5737587
Max Phase: Preclinical
Molecular Formula: C18H13Cl2NO5S
Molecular Weight: 426.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)C(C)N1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)C1=O
Standard InChI: InChI=1S/C18H13Cl2NO5S/c1-9(17(23)25-2)21-16(22)15(27-18(21)24)8-11-4-6-14(26-11)12-5-3-10(19)7-13(12)20/h3-9H,1-2H3/b15-8-
Standard InChI Key: IIWWJEQUZWUFGY-NVNXTCNLSA-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: 426.28 | Molecular Weight (Monoisotopic): 424.9891 | AlogP: 4.85 | #Rotatable Bonds: 4 |
| Polar Surface Area: 76.82 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.10 | CX LogD: 4.10 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.51 | Np Likeness Score: -1.63 |
| 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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