| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3627798
Max Phase: Preclinical
Molecular Formula: C23H33N5O2
Molecular Weight: 411.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCCCCN(C[C@@H]1CN(C(=O)c2ccco2)CCN1)[C@H]1CCCc2cccnc21
Standard InChI: InChI=1S/C23H33N5O2/c24-10-1-2-13-27(20-8-3-6-18-7-4-11-26-22(18)20)16-19-17-28(14-12-25-19)23(29)21-9-5-15-30-21/h4-5,7,9,11,15,19-20,25H,1-3,6,8,10,12-14,16-17,24H2/t19-,20+/m1/s1
Standard InChI Key: QNPWTRQESWAOET-UXHICEINSA-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: 411.55 | Molecular Weight (Monoisotopic): 411.2634 | AlogP: 2.21 | #Rotatable Bonds: 8 |
| Polar Surface Area: 87.63 | 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: 1.38 | CX LogD: -2.04 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.65 | Np Likeness Score: -0.91 |
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):