2-(5-(4-carbamimidoyl-3-fluorophenyl)furan-2-yl)-1H-benzo[d]imidazole-6-carboximidamide

ID: ALA1650571

PubChem CID: 53324540

Max Phase: Preclinical

Molecular Formula: C19H15FN6O

Molecular Weight: 362.37

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Synonyms: DB989 | CHEMBL1650571|SCHEMBL13167166|DB989

Canonical SMILES:  N=C(N)c1ccc2nc(-c3ccc(-c4ccc(C(=N)N)c(F)c4)o3)[nH]c2c1

Standard InChI:  InChI=1S/C19H15FN6O/c20-12-7-9(1-3-11(12)18(23)24)15-5-6-16(27-15)19-25-13-4-2-10(17(21)22)8-14(13)26-19/h1-8H,(H3,21,22)(H3,23,24)(H,25,26)

Standard InChI Key:  MRBYTMOJFRKMCE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   10.1594   -9.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8793   -9.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8762   -8.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1574   -8.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7303   -9.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0159   -9.3071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7291  -10.5466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5887   -8.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2573   -8.5483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9268   -8.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6743   -7.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8486   -7.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6365   -8.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7256   -9.2916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9302  -10.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7477  -10.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1587   -9.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7519   -8.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1583  -10.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7434  -11.6017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9839  -10.8904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7319   -8.0687    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0
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  2  3  1  0
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  5  6  2  0
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  6  1  1  0
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  1  2  2  0
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  1 27  1  0
M  END

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

Calculated Properties

Molecular Weight: 362.37Molecular Weight (Monoisotopic): 362.1291AlogP: 3.20#Rotatable Bonds: 4
Polar Surface Area: 141.56Molecular Species: BASEHBA: 4HBD: 5
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 7#RO5 Violations (Lipinski): 1
CX Acidic pKa: 9.46CX Basic pKa: 11.37CX LogP: 0.13CX LogD: -2.13
Aromatic Rings: 4Heavy Atoms: 27QED Weighted: 0.28Np Likeness Score: -0.96

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