ID: ALA3627792
Chembl Id: CHEMBL3627792
PubChem CID: 57345321
Max Phase: Preclinical
Molecular Formula: C25H37N5
Molecular Weight: 407.61
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NCCCCN(C[C@@H]1CN(Cc2ccccc2)CCN1)[C@H]1CCCc2cccnc21
Standard InChI: InChI=1S/C25H37N5/c26-13-4-5-16-30(24-12-6-10-22-11-7-14-28-25(22)24)20-23-19-29(17-15-27-23)18-21-8-2-1-3-9-21/h1-3,7-9,11,14,23-24,27H,4-6,10,12-13,15-20,26H2/t23-,24-/m0/s1
Standard InChI Key: FSFDEFLPJSVACO-ZEQRLZLVSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 407.61 | Molecular Weight (Monoisotopic): 407.3049 | AlogP: 2.97 | #Rotatable Bonds: 9 |
| Polar Surface Area: 57.42 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.23 | CX LogP: 2.97 | CX LogD: -1.24 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.63 | Np Likeness Score: -0.70 |
| 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] |
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