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ID: ALA2181334
Max Phase: Preclinical
Molecular Formula: C8H22ClN3
Molecular Weight: 159.28
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CC(CN)CNCCCCN.Cl
Standard InChI: InChI=1S/C8H21N3.ClH/c1-8(6-10)7-11-5-3-2-4-9;/h8,11H,2-7,9-10H2,1H3;1H
Standard InChI Key: SVSQTJDOFKFVES-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: 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
Properties Molecular Weight: 159.28Molecular Weight (Monoisotopic): 159.1735AlogP: -0.09#Rotatable Bonds: 7Polar Surface Area: 64.07Molecular Species: BASEHBA: 3HBD: 3#RO5 Violations: 0HBA (Lipinski): 3HBD (Lipinski): 5#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: 10.76CX LogP: -0.67CX LogD: -7.05Aromatic Rings: 0Heavy Atoms: 11QED Weighted: 0.45Np Likeness Score: 0.28
References 1. Hyvönen MT, Keinänen TA, Khomutov M, Simonian A, Weisell J, Kochetkov SN, Vepsäläinen J, Alhonen L, Khomutov AR.. (2011) The use of novel C-methylated spermidine derivatives to investigate the regulation of polyamine metabolism., 54 (13): [PMID:21639123 ] [10.1021/jm200293r ]
