ID: ALA3298195
Chembl Id: CHEMBL3298195
PubChem CID: 90645231
Max Phase: Preclinical
Molecular Formula: C36H36BrF3N8O2
Molecular Weight: 749.64
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCNC(=O)C1(Nc2nc(NC(C)c3ccc(Br)cc3)nc(N3CC4CC3CN4C(=O)c3cccc(C(F)(F)F)c3)n2)Cc2ccccc2C1
Standard InChI: InChI=1S/C36H36BrF3N8O2/c1-3-41-31(50)35(17-24-7-4-5-8-25(24)18-35)46-33-43-32(42-21(2)22-11-13-27(37)14-12-22)44-34(45-33)48-20-28-16-29(48)19-47(28)30(49)23-9-6-10-26(15-23)36(38,39)40/h4-15,21,28-29H,3,16-20H2,1-2H3,(H,41,50)(H2,42,43,44,45,46)
Standard InChI Key: USFUUUMXPOLQNS-UHFFFAOYSA-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: 749.64 | Molecular Weight (Monoisotopic): 748.2097 | AlogP: 6.01 | #Rotatable Bonds: 9 |
| Polar Surface Area: 115.38 | Molecular Species: BASE | HBA: 8 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.02 | CX Basic pKa: 11.10 | CX LogP: 7.26 | CX LogD: 6.03 |
| Aromatic Rings: 4 | Heavy Atoms: 50 | QED Weighted: 0.19 | Np Likeness Score: -1.07 |
| 1. Kollmann CS, Bai X, Tsai CH, Yang H, Lind KE, Skinner SR, Zhu Z, Israel DI, Cuozzo JW, Morgan BA, Yuki K, Xie C, Springer TA, Shimaoka M, Evindar G.. (2014) Application of encoded library technology (ELT) to a protein-protein interaction target: discovery of a potent class of integrin lymphocyte function-associated antigen 1 (LFA-1) antagonists., 22 (7): [PMID:24593905] [10.1016/j.bmc.2014.01.050] |
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