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ID: ALA93014
Max Phase: Preclinical
Molecular Formula: C29H64Br4N4
Molecular Weight: 464.83
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Br.Br.Br.Br.C(CCCNCCCNCC1CCCCCC1)CCCNCCCNCC1CCCCCC1
Standard InChI: InChI=1S/C29H60N4.4BrH/c1(6-12-20-30-22-14-24-32-26-28-16-8-2-3-9-17-28)7-13-21-31-23-15-25-33-27-29-18-10-4-5-11-19-29;;;;/h28-33H,1-27H2;4*1H
Standard InChI Key: IKVPLZMHEDIURE-UHFFFAOYSA-N
Associated Targets(Human)
NCI-H157 619 Activities
NCH82 33 Activities
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Associated Targets(non-human)
Trypanosoma brucei 78846 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: 464.83 | Molecular Weight (Monoisotopic): 464.4818 | AlogP: 6.02 | #Rotatable Bonds: 20 |
| Polar Surface Area: 48.12 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 11.08 | CX LogP: 5.86 | CX LogD: -2.56 |
| Aromatic Rings: 0 | Heavy Atoms: 33 | QED Weighted: 0.13 | Np Likeness Score: -0.02 |
References
| 1. Bellevue FH, Boahbedason M, Wu R, Woster PM, Casero RA, Rattendi D, Lane S, Bacchi CJ. (1996) Structural comparison of alkylpolyamine analogues with potent in vitro antitumor or antiparasitic activity, 6 (22): [10.1016/S0960-894X(96)00510-0] |
Source
Source(1):