ID: ALA3781301
Chembl Id: CHEMBL3781301
PubChem CID: 45182189
Max Phase: Preclinical
Molecular Formula: C25H41N3O
Molecular Weight: 399.62
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1cccc(CN(CCN2CCCCC2)CC2CCCN(C3CCCC3)C2)c1
Standard InChI: InChI=1S/C25H41N3O/c29-25-12-6-8-22(18-25)19-27(17-16-26-13-4-1-5-14-26)20-23-9-7-15-28(21-23)24-10-2-3-11-24/h6,8,12,18,23-24,29H,1-5,7,9-11,13-17,19-21H2
Standard InChI Key: FCCSUHWPGVMJLG-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 399.62 | Molecular Weight (Monoisotopic): 399.3250 | AlogP: 4.33 | #Rotatable Bonds: 8 |
| Polar Surface Area: 29.95 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.42 | CX Basic pKa: 10.27 | CX LogP: 3.35 | CX LogD: 0.35 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.70 | Np Likeness Score: -1.12 |
| 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. Zhan P, Pannecouque C, De Clercq E, Liu X.. (2016) Anti-HIV Drug Discovery and Development: Current Innovations and Future Trends., 59 (7): [PMID:26509831] [10.1021/acs.jmedchem.5b00497] |
| 3. Grande F, Giancotti G, Ioele G, Occhiuzzi MA, Garofalo A.. (2017) An update on small molecules targeting CXCR4 as starting points for the development of anti-cancer therapeutics., 139 [PMID:28826086] [10.1016/j.ejmech.2017.08.027] |
| 4. Arimont M, Sun SL, Leurs R, Smit M, de Esch IJP, de Graaf C.. (2017) Structural Analysis of Chemokine Receptor-Ligand Interactions., 60 (12): [PMID:28165741] [10.1021/acs.jmedchem.6b01309] |
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