| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5276105
Max Phase: Preclinical
Molecular Formula: C25H30ClN3O2
Molecular Weight: 439.99
Associated Items:
Representations
Canonical SMILES: CCCN1C(=O)[C@@H](Cc2ccccc2)NC(=O)C12CCN(Cc1ccc(Cl)cc1)CC2
Standard InChI: InChI=1S/C25H30ClN3O2/c1-2-14-29-23(30)22(17-19-6-4-3-5-7-19)27-24(31)25(29)12-15-28(16-13-25)18-20-8-10-21(26)11-9-20/h3-11,22H,2,12-18H2,1H3,(H,27,31)/t22-/m1/s1
Standard InChI Key: VSZPCQMXRFQRKH-JOCHJYFZSA-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: 439.99 | Molecular Weight (Monoisotopic): 439.2027 | AlogP: 3.65 | #Rotatable Bonds: 6 |
| Polar Surface Area: 52.65 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.46 | CX Basic pKa: 7.53 | CX LogP: 3.70 | CX LogD: 3.33 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.75 | Np Likeness Score: -0.48 |
References
| 1. Andrews SP, Cox RJ.. (2016) Small Molecule CXCR3 Antagonists., 59 (7): [PMID:26535614] [10.1021/acs.jmedchem.5b01337] |
Source
Source(1):