| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3627863
Max Phase: Preclinical
Molecular Formula: C25H36N6O
Molecular Weight: 436.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCCCCN(C[C@H]1CN(C(=O)Nc2ccccc2)CCN1)[C@H]1CCCc2cccnc21
Standard InChI: InChI=1S/C25H36N6O/c26-13-4-5-16-30(23-12-6-8-20-9-7-14-28-24(20)23)18-22-19-31(17-15-27-22)25(32)29-21-10-2-1-3-11-21/h1-3,7,9-11,14,22-23,27H,4-6,8,12-13,15-19,26H2,(H,29,32)/t22-,23-/m0/s1
Standard InChI Key: XQGSBOFMVILXJJ-GOTSBHOMSA-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: 436.60 | Molecular Weight (Monoisotopic): 436.2951 | AlogP: 3.01 | #Rotatable Bonds: 8 |
| Polar Surface Area: 86.52 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.41 | CX Basic pKa: 10.21 | CX LogP: 2.38 | CX LogD: -1.05 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.55 | Np Likeness Score: -0.96 |
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):