ID: ALA4290244

Max Phase: Preclinical

Molecular Formula: C20H26Cl2N6O2

Molecular Weight: 380.45

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CN(C(=O)CCC(=O)N(C)c1ccc(C(=N)N)cc1)c1ccc(C(=N)N)cc1.Cl.Cl

Standard InChI:  InChI=1S/C20H24N6O2.2ClH/c1-25(15-7-3-13(4-8-15)19(21)22)17(27)11-12-18(28)26(2)16-9-5-14(6-10-16)20(23)24;;/h3-10H,11-12H2,1-2H3,(H3,21,22)(H3,23,24);2*1H

Standard InChI Key:  XVNAMDUMGXYODC-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

Properties

Molecular Weight: 380.45Molecular Weight (Monoisotopic): 380.1961AlogP: 1.66#Rotatable Bonds: 7
Polar Surface Area: 140.36Molecular Species: BASEHBA: 4HBD: 4
#RO5 Violations: 0HBA (Lipinski): 8HBD (Lipinski): 6#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 11.79CX LogP: 0.04CX LogD: -4.77
Aromatic Rings: 2Heavy Atoms: 28QED Weighted: 0.43Np Likeness Score: -0.59

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