N-(3-isopropoxy-4-(5-phenylfuran-2-yl)phenyl)picolinimidamide methanesulfonate

ID: ALA3793691

PubChem CID: 127029678

Max Phase: Preclinical

Molecular Formula: C26H27N3O5S

Molecular Weight: 397.48

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CC(C)Oc1cc(NC(=N)c2ccccn2)ccc1-c1ccc(-c2ccccc2)o1.CS(=O)(=O)O

Standard InChI:  InChI=1S/C25H23N3O2.CH4O3S/c1-17(2)29-24-16-19(28-25(26)21-10-6-7-15-27-21)11-12-20(24)23-14-13-22(30-23)18-8-4-3-5-9-18;1-5(2,3)4/h3-17H,1-2H3,(H2,26,28);1H3,(H,2,3,4)

Standard InChI Key:  GGPWQMIVKPJPIR-UHFFFAOYSA-N

Molfile:  

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M  END

Associated Targets(non-human)

Leishmania amazonensis (3813 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Leishmania donovani (89745 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mus musculus (284745 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Liver (8163 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Spleen (906 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Plasma (6361 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: 397.48Molecular Weight (Monoisotopic): 397.1790AlogP: 6.23#Rotatable Bonds: 6
Polar Surface Area: 71.14Molecular Species: NEUTRALHBA: 4HBD: 2
#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 5.29CX LogP: 5.14CX LogD: 5.13
Aromatic Rings: 4Heavy Atoms: 30QED Weighted: 0.30Np Likeness Score: -0.91

References

1. Zhu X, Farahat AA, Mattamana M, Joice A, Pandharkar T, Holt E, Banerjee M, Gragg JL, Hu L, Kumar A, Yang S, Wang MZ, Boykin DW, Werbovetz KA..  (2016)  Synthesis and pharmacological evaluation of mono-arylimidamides as antileishmanial agents.,  26  (10): [PMID:27048943] [10.1016/j.bmcl.2016.03.082]

Source