ID: ALA1650572

Max Phase: Preclinical

Molecular Formula: C17H15N5S

Molecular Weight: 321.41

Molecule Type: Small molecule

Associated Items:

Representations

Synonyms (1): DB1052
Synonyms from Alternative Forms(1):

    Canonical SMILES:  N=C(N)c1ccc(-c2csc(-c3ccc(C(=N)N)cc3)n2)cc1

    Standard InChI:  InChI=1S/C17H15N5S/c18-15(19)11-3-1-10(2-4-11)14-9-23-17(22-14)13-7-5-12(6-8-13)16(20)21/h1-9H,(H3,18,19)(H3,20,21)

    Standard InChI Key:  OMSJVTLUWKZQED-UHFFFAOYSA-N

    Associated Targets(non-human)

    Trypanosoma evansi 198 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: 321.41Molecular Weight (Monoisotopic): 321.1048AlogP: 3.05#Rotatable Bonds: 4
    Polar Surface Area: 112.63Molecular Species: BASEHBA: 4HBD: 4
    #RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 6#RO5 Violations (Lipinski): 1
    CX Acidic pKa: CX Basic pKa: 11.36CX LogP: 2.53CX LogD: -2.25
    Aromatic Rings: 3Heavy Atoms: 23QED Weighted: 0.44Np Likeness Score: -1.00

    References

    1. Gillingwater K, Kumar A, Anbazhagan M, Boykin DW, Tidwell RR, Brun R..  (2009)  In vivo investigations of selected diamidine compounds against Trypanosoma evansi using a mouse model.,  53  (12): [PMID:19786604] [10.1128/aac.00422-09]

    Source