| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5270186
Max Phase: Preclinical
Molecular Formula: C24H31N3O
Molecular Weight: 377.53
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc2ccccc2c1)NC1CCN(CC2=CCCCCC2)CC1
Standard InChI: InChI=1S/C24H31N3O/c28-24(26-23-12-11-20-9-5-6-10-21(20)17-23)25-22-13-15-27(16-14-22)18-19-7-3-1-2-4-8-19/h5-7,9-12,17,22H,1-4,8,13-16,18H2,(H2,25,26,28)
Standard InChI Key: YGRIYGSTLNXPRC-UHFFFAOYSA-N
Associated Targets(Human)
C-X-C chemokine receptor type 3 2736 Activities
Associated Targets(non-human)
C-X-C chemokine receptor type 3 96 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 377.53 | Molecular Weight (Monoisotopic): 377.2467 | AlogP: 5.32 | #Rotatable Bonds: 4 |
| Polar Surface Area: 44.37 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.40 | CX Basic pKa: 8.84 | CX LogP: 4.35 | CX LogD: 2.90 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.71 | Np Likeness Score: -1.29 |
References
| 1. Andrews SP, Cox RJ.. (2016) Small Molecule CXCR3 Antagonists., 59 (7): [PMID:26535614] [10.1021/acs.jmedchem.5b01337] |
Source
Source(1):