| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3127368
Max Phase: Preclinical
Molecular Formula: C33H70ClN9
Molecular Weight: 591.98
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.NCCCCNCCCCNCc1cc(CNCCCCNCCCCN)cc(CNCCCCNCCCCN)c1
Standard InChI: InChI=1S/C33H69N9.ClH/c34-13-1-4-16-37-19-7-10-22-40-28-31-25-32(29-41-23-11-8-20-38-17-5-2-14-35)27-33(26-31)30-42-24-12-9-21-39-18-6-3-15-36;/h25-27,37-42H,1-24,28-30,34-36H2;1H
Standard InChI Key: CHDDPNHICRCKRR-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: 591.98 | Molecular Weight (Monoisotopic): 591.5676 | AlogP: 2.28 | #Rotatable Bonds: 33 |
| Polar Surface Area: 150.24 | Molecular Species: BASE | HBA: 9 | HBD: 9 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 12 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 11.33 | CX LogP: 0.63 | CX LogD: -20.28 |
| Aromatic Rings: 1 | Heavy Atoms: 42 | QED Weighted: 0.06 | Np Likeness Score: -0.06 |
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):