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)

A549 (127892 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Pneumocystis carinii (749 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Luciferin 4-monooxygenase (66902 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 462.69Molecular Weight (Monoisotopic): 462.3471AlogP: 4.43#Rotatable Bonds: 12
Polar Surface Area: 78.24Molecular Species: BASEHBA: 4HBD: 4
#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 4#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 11.66CX LogP: 4.53CX LogD: -0.71
Aromatic 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.,  (10): [PMID:30108719] [10.1039/C7MD00445A]

Source