ID: ALA3779982
Chembl Id: CHEMBL3779982
PubChem CID: 56955853
Max Phase: Preclinical
Molecular Formula: C30H43N7
Molecular Weight: 501.72
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1ccc2c(NC3CCNCC3)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)nc2c1
Standard InChI: InChI=1S/C30H43N7/c1-2-7-25(8-3-1)33-18-6-17-32-21-23-11-13-24(14-12-23)22-34-30-36-28-10-5-4-9-27(28)29(37-30)35-26-15-19-31-20-16-26/h4-5,9-14,25-26,31-33H,1-3,6-8,15-22H2,(H2,34,35,36,37)
Standard InChI Key: SHIKEDQVUTVKBS-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 501.72 | Molecular Weight (Monoisotopic): 501.3580 | AlogP: 4.81 | #Rotatable Bonds: 12 |
| Polar Surface Area: 85.93 | Molecular Species: BASE | HBA: 7 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.68 | CX LogP: 4.07 | CX LogD: -1.84 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.23 | Np Likeness Score: -0.82 |
| 1. Zhang H, Kang D, Huang B, Liu N, Zhao F, Zhan P, Liu X.. (2016) Discovery of non-peptide small molecular CXCR4 antagonists as anti-HIV agents: Recent advances and future opportunities., 114 [PMID:26974376] [10.1016/j.ejmech.2016.02.051] |
| 2. Peng D, Cao B, Zhou YJ, Long YQ.. (2018) The chemical diversity and structure-based evolution of non-peptide CXCR4 antagonists with diverse therapeutic potential., 149 [PMID:29500940] [10.1016/j.ejmech.2018.02.043] |
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