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ID: ALA3127369
Max Phase: Preclinical
Molecular Formula: C36H76ClN9
Molecular Weight: 634.06
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNCCCCNCCCCNCc1cc(CNCCCCNCCCCNC)cc(CNCCCCNCCCCNC)c1.Cl
Standard InChI: InChI=1S/C36H75N9.ClH/c1-37-16-4-7-19-40-22-10-13-25-43-31-34-28-35(32-44-26-14-11-23-41-20-8-5-17-38-2)30-36(29-34)33-45-27-15-12-24-42-21-9-6-18-39-3;/h28-30,37-45H,4-27,31-33H2,1-3H3;1H
Standard InChI Key: LRXQQVFUKQUSIJ-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 |
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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: 634.06 | Molecular Weight (Monoisotopic): 633.6145 | AlogP: 3.06 | #Rotatable Bonds: 36 |
| Polar Surface Area: 108.27 | Molecular Species: BASE | HBA: 9 | HBD: 9 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 11.43 | CX LogP: 1.93 | CX LogD: -19.84 |
| Aromatic Rings: 1 | Heavy Atoms: 45 | QED Weighted: 0.05 | Np Likeness Score: -0.04 |
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):