| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5270709
Max Phase: Preclinical
Molecular Formula: C26H30N4O2
Molecular Weight: 430.55
Associated Items:
Representations
Canonical SMILES: CCN(CC)C(=O)[C@@H]1C=C2C3C=CCc4[nH]cc(c43)C[C@H]2N(C(=O)Nc2ccccc2)C1
Standard InChI: InChI=1S/C26H30N4O2/c1-3-29(4-2)25(31)18-13-21-20-11-8-12-22-24(20)17(15-27-22)14-23(21)30(16-18)26(32)28-19-9-6-5-7-10-19/h5-11,13,15,18,20,23,27H,3-4,12,14,16H2,1-2H3,(H,28,32)/t18-,20?,23-/m1/s1
Standard InChI Key: ZJYPSNOBFDTBFM-ZBOFDPRTSA-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: 430.55 | Molecular Weight (Monoisotopic): 430.2369 | AlogP: 4.09 | #Rotatable Bonds: 4 |
| Polar Surface Area: 68.44 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.36 | CX Basic pKa: | CX LogP: 2.89 | CX LogD: 2.89 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.72 | Np Likeness Score: -0.02 |
References
| 1. Andrews SP, Cox RJ.. (2016) Small Molecule CXCR3 Antagonists., 59 (7): [PMID:26535614] [10.1021/acs.jmedchem.5b01337] |
Source
Source(1):