| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3627862
Max Phase: Preclinical
Molecular Formula: C24H34ClN5O2S
Molecular Weight: 492.09
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCCCCN(C[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)CCN1)[C@H]1CCCc2cccnc21
Standard InChI: InChI=1S/C24H34ClN5O2S/c25-20-8-10-22(11-9-20)33(31,32)30-16-14-27-21(18-30)17-29(15-2-1-12-26)23-7-3-5-19-6-4-13-28-24(19)23/h4,6,8-11,13,21,23,27H,1-3,5,7,12,14-18,26H2/t21-,23-/m0/s1
Standard InChI Key: KTFBAOCDATULSJ-GMAHTHKFSA-N
Associated Targets(Human)
CXCR4 Tclin C-X-C chemokine receptor type 4 (3338 Activities)
Associated Targets(non-human)
Human immunodeficiency virus 1 (70413 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: Small molecule | 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: 492.09 | Molecular Weight (Monoisotopic): 491.2122 | AlogP: 2.82 | #Rotatable Bonds: 9 |
| Polar Surface Area: 91.56 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.21 | CX LogP: 2.68 | CX LogD: -0.68 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.52 | Np Likeness Score: -1.10 |
References
| 1. Zhao H, Prosser AR, Liotta DC, Wilson LJ.. (2015) Discovery of novel N-aryl piperazine CXCR4 antagonists., 25 (21): [PMID:25935642] [10.1016/j.bmcl.2015.04.036] |
Source
Source(1):