| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3127366
Max Phase: Preclinical
Molecular Formula: C32H67ClN8
Molecular Weight: 562.94
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.NCCCCNCCCCNCCCCNCc1cccc(CNCCCCNCCCCNCCCCN)c1
Standard InChI: InChI=1S/C32H66N8.ClH/c33-16-1-3-18-35-20-5-7-22-37-24-9-11-26-39-29-31-14-13-15-32(28-31)30-40-27-12-10-25-38-23-8-6-21-36-19-4-2-17-34;/h13-15,28,35-40H,1-12,16-27,29-30,33-34H2;1H
Standard InChI Key: VBAKXWYROGOYTN-UHFFFAOYSA-N
Associated Targets(non-human)
CHO-MG 239 Activities
CHO 4503 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 562.94 | Molecular Weight (Monoisotopic): 562.5410 | AlogP: 2.82 | #Rotatable Bonds: 32 |
| Polar Surface Area: 124.22 | Molecular Species: BASE | HBA: 8 | HBD: 8 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 11.42 | CX LogP: 1.50 | CX LogD: -19.87 |
| Aromatic Rings: 1 | Heavy Atoms: 40 | QED Weighted: 0.06 | Np Likeness Score: -0.13 |
References
| 1. Muth A, Madan M, Archer JJ, Ocampo N, Rodriguez L, Phanstiel O.. (2014) Polyamine transport inhibitors: design, synthesis, and combination therapies with difluoromethylornithine., 57 (2): [PMID:24405276] [10.1021/jm401174a] |
Source
Source(1):