ID: ALA4077417
Chembl Id: CHEMBL4077417
PubChem CID: 137649327
Max Phase: Preclinical
Molecular Formula: C20H46Cl3N3
Molecular Weight: 325.59
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.Cl.Cl.NCCNCCNCC1CCCCCCCCCCCCCC1
Standard InChI: InChI=1S/C20H43N3.3ClH/c21-15-16-22-17-18-23-19-20-13-11-9-7-5-3-1-2-4-6-8-10-12-14-20;;;/h20,22-23H,1-19,21H2;3*1H
Standard InChI Key: VBITYTCJKPBYAX-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: 325.59 | Molecular Weight (Monoisotopic): 325.3457 | AlogP: 4.22 | #Rotatable Bonds: 7 |
| Polar Surface Area: 50.08 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.06 | CX LogP: 4.76 | CX LogD: 0.37 |
| Aromatic Rings: ┄ | Heavy Atoms: 23 | QED Weighted: 0.61 | 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] |
Source(1):
