ID: ALA3217920
Chembl Id: CHEMBL3217920
PubChem CID: 90665342
Max Phase: Preclinical
Molecular Formula: C25H17FNNaO3S
Molecular Weight: 431.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(c1ccccc1)c1ccc([N-]S(=O)(=O)c2cccc(-c3ccc(F)cc3)c2)cc1.[Na+]
Standard InChI: InChI=1S/C25H18FNO3S.Na/c26-22-13-9-18(10-14-22)21-7-4-8-24(17-21)31(29,30)27-23-15-11-20(12-16-23)25(28)19-5-2-1-3-6-19;/h1-17H,(H,27,28);/q;+1/p-1
Standard InChI Key: NLIPHNPOJFTSAM-UHFFFAOYSA-M
| 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: 431.49 | Molecular Weight (Monoisotopic): 431.0991 | AlogP: 5.52 | #Rotatable Bonds: 6 |
| Polar Surface Area: 63.24 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.59 | CX Basic pKa: | CX LogP: 5.71 | CX LogD: 5.52 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.41 | Np Likeness Score: -1.39 |
| 1. Koivunen JT, Nissinen L, Juhakoski A, Pihlavisto M, Marjamaki A, Huuskonen J, Pentikainen OT. (2011) Blockage of collagen binding to integrin 21: structureactivity relationship of proteinprotein interaction inhibitors, 2 (8): [10.1039/C1MD00089F] |
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