| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5282225
Max Phase: Preclinical
Molecular Formula: C26H32F4N4O2
Molecular Weight: 508.56
Associated Items:
Representations
Canonical SMILES: CC(=O)N1C2C=C(CN3[C@@H]4CC[C@H]3C[C@H](NC(=O)Nc3cc(F)cc(C(F)(F)F)c3)C4)CC1CCC2
Standard InChI: InChI=1S/C26H32F4N4O2/c1-15(35)34-23-3-2-4-24(34)8-16(7-23)14-33-21-5-6-22(33)13-20(12-21)32-25(36)31-19-10-17(26(28,29)30)9-18(27)11-19/h7,9-11,20-24H,2-6,8,12-14H2,1H3,(H2,31,32,36)/t20-,21-,22+,23?,24?
Standard InChI Key: IENZWNOPOBXYDA-FSMQOODQSA-N
Associated Targets(Human)
C-X-C chemokine receptor type 3 2736 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: 508.56 | Molecular Weight (Monoisotopic): 508.2461 | AlogP: 5.06 | #Rotatable Bonds: 4 |
| Polar Surface Area: 64.68 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.80 | CX Basic pKa: 9.02 | CX LogP: 3.19 | CX LogD: 1.56 |
| Aromatic Rings: 1 | Heavy Atoms: 36 | QED Weighted: 0.44 | Np Likeness Score: -1.08 |
References
| 1. Andrews SP, Cox RJ.. (2016) Small Molecule CXCR3 Antagonists., 59 (7): [PMID:26535614] [10.1021/acs.jmedchem.5b01337] |
Source
Source(1):