| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5276826
Max Phase: Preclinical
Molecular Formula: C26H45N5O2
Molecular Weight: 459.68
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1cc(CNCCCNC2CCCCC2)cc(CNCCCNC2CCCCC2)c1
Standard InChI: InChI=1S/C26H45N5O2/c32-31(33)26-18-22(20-27-13-7-15-29-24-9-3-1-4-10-24)17-23(19-26)21-28-14-8-16-30-25-11-5-2-6-12-25/h17-19,24-25,27-30H,1-16,20-21H2
Standard InChI Key: GKHNQZAYCJLXCZ-UHFFFAOYSA-N
Associated Targets(Human)
C-X-C chemokine receptor type 4 3338 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: 459.68 | Molecular Weight (Monoisotopic): 459.3573 | AlogP: 4.40 | #Rotatable Bonds: 15 |
| Polar Surface Area: 91.26 | Molecular Species: BASE | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.87 | CX LogP: 4.02 | CX LogD: -2.15 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.18 | Np Likeness Score: -0.59 |
References
| 1. Fang X, Meng Q, Zhang H, Liang B, Zhu S, Wang J, Zhang C, Huang LS, Zhang X, Schooley RT, An J, Xu Y, Huang Z.. (2020) Design, synthesis, and biological characterization of a new class of symmetrical polyamine-based small molecule CXCR4 antagonists., 200 [PMID:32492596] [10.1016/j.ejmech.2020.112410] |
Source
Source(1):