| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5281002
Max Phase: Preclinical
Molecular Formula: C24H25Cl2N5O
Molecular Weight: 470.40
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cc(Cl)cnc1N1CCC(CCNc2cccnc2)CC1)c1cccc(Cl)c1
Standard InChI: InChI=1S/C24H25Cl2N5O/c25-19-4-1-3-18(13-19)24(32)30-22-14-20(26)15-29-23(22)31-11-7-17(8-12-31)6-10-28-21-5-2-9-27-16-21/h1-5,9,13-17,28H,6-8,10-12H2,(H,30,32)
Standard InChI Key: QXYRXSUFWYJSDF-UHFFFAOYSA-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: 470.40 | Molecular Weight (Monoisotopic): 469.1436 | AlogP: 5.75 | #Rotatable Bonds: 7 |
| Polar Surface Area: 70.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.63 | CX LogP: 4.65 | CX LogD: 4.64 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.46 | Np Likeness Score: -1.80 |
References
| 1. Andrews SP, Cox RJ.. (2016) Small Molecule CXCR3 Antagonists., 59 (7): [PMID:26535614] [10.1021/acs.jmedchem.5b01337] |
Source
Source(1):