| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3127365
Max Phase: Preclinical
Molecular Formula: C24H49ClN6
Molecular Weight: 420.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.NCCCCNCCCCNCc1cccc(CNCCCCNCCCCN)c1
Standard InChI: InChI=1S/C24H48N6.ClH/c25-12-1-3-14-27-16-5-7-18-29-21-23-10-9-11-24(20-23)22-30-19-8-6-17-28-15-4-2-13-26;/h9-11,20,27-30H,1-8,12-19,21-22,25-26H2;1H
Standard InChI Key: GMIWMLQDIFQOPV-UHFFFAOYSA-N
Associated Targets(non-human)
CHO-MG 239 Activities
CHO 4503 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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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: 420.69 | Molecular Weight (Monoisotopic): 420.3940 | AlogP: 2.08 | #Rotatable Bonds: 22 |
| Polar Surface Area: 100.16 | Molecular Species: BASE | HBA: 6 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 11.18 | CX LogP: 1.08 | CX LogD: -14.33 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.16 | Np Likeness Score: -0.17 |
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):