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Bis[4-(N-butylamidino)benzyl]piperazine tetrahydrochloride ID: ALA4279387
Chembl Id: CHEMBL4279387
PubChem CID: 145978955
Max Phase: Preclinical
Molecular Formula: C28H46Cl4N6
Molecular Weight: 462.69
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCCCNC(=N)c1ccc(CN2CCN(Cc3ccc(C(=N)NCCCC)cc3)CC2)cc1.Cl.Cl.Cl.Cl
Standard InChI: InChI=1S/C28H42N6.4ClH/c1-3-5-15-31-27(29)25-11-7-23(8-12-25)21-33-17-19-34(20-18-33)22-24-9-13-26(14-10-24)28(30)32-16-6-4-2;;;;/h7-14H,3-6,15-22H2,1-2H3,(H2,29,31)(H2,30,32);4*1H
Standard InChI Key: CHILVGOIVXAWFX-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: 462.69Molecular Weight (Monoisotopic): 462.3471AlogP: 4.43#Rotatable Bonds: 12Polar Surface Area: 78.24Molecular Species: BASEHBA: 4HBD: 4#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 4#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: 11.66CX LogP: 4.53CX LogD: -0.71Aromatic Rings: 2Heavy Atoms: 34QED Weighted: 0.21Np Likeness Score: -0.54
References 1. Maciejewska D, Żabiński J, Rezler M, Kaźmierczak P, Collins MS, Ficker L, Cushion MT.. (2017) Development of highly active anti-Pneumocystis bisbenzamidines: insight into the influence of selected substituents on the in vitro activity., 8 (10): [PMID:30108719 ] [10.1039/C7MD00445A ]