ID: ALA4077239
Chembl Id: CHEMBL4077239
PubChem CID: 137649086
Max Phase: Preclinical
Molecular Formula: C22H52Cl4N4
Molecular Weight: 368.65
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.Cl.Cl.Cl.NCCNCCNCCNCC1CCCCCCCCCCCCCC1
Standard InChI: InChI=1S/C22H48N4.4ClH/c23-15-16-24-17-18-25-19-20-26-21-22-13-11-9-7-5-3-1-2-4-6-8-10-12-14-22;;;;/h22,24-26H,1-21,23H2;4*1H
Standard InChI Key: MEJAWZWBPWWGGI-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: 368.65 | Molecular Weight (Monoisotopic): 368.3879 | AlogP: 3.81 | #Rotatable Bonds: 10 |
| Polar Surface Area: 62.11 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.08 | CX LogP: 4.40 | CX LogD: -0.20 |
| Aromatic Rings: ┄ | Heavy Atoms: 26 | QED Weighted: 0.44 | Np Likeness Score: -0.02 |
| 1. Skruber K, Chaplin KJ, Phanstiel O.. (2017) Synthesis and Bioevaluation of Macrocycle-Polyamine Conjugates as Cell Migration Inhibitors., 60 (20): [PMID:28976754] [10.1021/acs.jmedchem.7b01222] |
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