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BNIPDanon ID: ALA228002
Chembl Id: CHEMBL228002
PubChem CID: 24965252
Max Phase: Preclinical
Molecular Formula: C39H44N4O4
Molecular Weight: 632.80
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C1c2cccc3cccc(c23)C(=O)N1CCCNCCCCCCCCCNCCCN1C(=O)c2cccc3cccc(c23)C1=O
Standard InChI: InChI=1S/C39H44N4O4/c44-36-30-18-8-14-28-15-9-19-31(34(28)30)37(45)42(36)26-12-24-40-22-6-4-2-1-3-5-7-23-41-25-13-27-43-38(46)32-20-10-16-29-17-11-21-33(35(29)32)39(43)47/h8-11,14-21,40-41H,1-7,12-13,22-27H2
Standard InChI Key: MZFMWJDXNSJHBN-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
Calculated Properties Molecular Weight: 632.80Molecular Weight (Monoisotopic): 632.3363AlogP: 6.58#Rotatable Bonds: 18Polar Surface Area: 98.82Molecular Species: BASEHBA: 6HBD: 2#RO5 Violations: 2HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): 2CX Acidic pKa: ┄CX Basic pKa: 10.78CX LogP: 5.83CX LogD: 0.12Aromatic Rings: 4Heavy Atoms: 47QED Weighted: 0.10Np Likeness Score: -0.31
References 1. Oliveira J, Ralton L, Tavares J, Codeiro-da-Silva A, Bestwick CS, McPherson A, Thoo Lin PK.. (2007) The synthesis and the in vitro cytotoxicity studies of bisnaphthalimidopropyl polyamine derivatives against colon cancer cells and parasite Leishmania infantum., 15 (1): [PMID:17010616 ] [10.1016/j.bmc.2006.09.031 ] 2. Zheng W.. (2013) Sirtuins as emerging anti-parasitic targets., 59 [PMID:23220641 ] [10.1016/j.ejmech.2012.11.014 ] 3. Jagu E, Pomel S, Pethe S, Loiseau PM, Labruère R.. (2017) Polyamine-based analogs and conjugates as antikinetoplastid agents., 139 [PMID:28886510 ] [10.1016/j.ejmech.2017.08.014 ]