| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5288861
Max Phase: Preclinical
Molecular Formula: C32H37ClN2O2
Molecular Weight: 481.66
Associated Items:
Representations
Canonical SMILES: C[N+](C)(Cc1ccc(NC(=O)C2=Cc3cc(-c4ccccc4)ccc3CCC2)cc1)C1CCOCC1.[Cl-]
Standard InChI: InChI=1S/C32H36N2O2.ClH/c1-34(2,31-17-19-36-20-18-31)23-24-11-15-30(16-12-24)33-32(35)28-10-6-9-26-13-14-27(21-29(26)22-28)25-7-4-3-5-8-25;/h3-5,7-8,11-16,21-22,31H,6,9-10,17-20,23H2,1-2H3;1H
Standard InChI Key: QDGJIMSLHSBDSK-UHFFFAOYSA-N
Associated Targets(Human)
CXCR3 Tchem C-X-C chemokine receptor type 3 (2736 Activities)
CXCR5 Tchem C-X-C chemokine receptor type 5 (187 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 481.66 | Molecular Weight (Monoisotopic): 481.2850 | AlogP: 6.47 | #Rotatable Bonds: 6 |
| Polar Surface Area: 38.33 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.85 | CX LogD: 1.85 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.41 | Np Likeness Score: -0.42 |
References
| 1. Andrews SP, Cox RJ.. (2016) Small Molecule CXCR3 Antagonists., 59 (7): [PMID:26535614] [10.1021/acs.jmedchem.5b01337] |
Source
Source(1):