| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267875
Max Phase: Preclinical
Molecular Formula: C24H36F3N3O2
Molecular Weight: 455.57
Associated Items:
Representations
Canonical SMILES: CCCC[C@H]1C[C@@H](N(C)C(C)C)CC[C@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
Standard InChI: InChI=1S/C24H36F3N3O2/c1-5-6-8-17-14-20(30(4)16(2)3)11-12-21(17)29-22(31)15-28-23(32)18-9-7-10-19(13-18)24(25,26)27/h7,9-10,13,16-17,20-21H,5-6,8,11-12,14-15H2,1-4H3,(H,28,32)(H,29,31)/t17-,20-,21+/m0/s1
Standard InChI Key: BCRSYZQXPRWUJQ-DZFGPLHGSA-N
Associated Targets(Human)
C-C chemokine receptor type 5 5640 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 455.57 | Molecular Weight (Monoisotopic): 455.2760 | AlogP: 4.62 | #Rotatable Bonds: 9 |
| Polar Surface Area: 61.44 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.46 | CX LogP: 4.41 | CX LogD: 1.49 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.57 | Np Likeness Score: -0.97 |
References
| 1. Arimont M, Sun SL, Leurs R, Smit M, de Esch IJP, de Graaf C.. (2017) Structural Analysis of Chemokine Receptor-Ligand Interactions., 60 (12): [PMID:28165741] [10.1021/acs.jmedchem.6b01309] |
Source
Source(1):