(E)-1-(4-chlorobenzyl)-5,6-dimethyl-N-((5-nitrofuran-2-yl)methylene)-1H-benzo[d]imidazol-2-amine

ID: ALA2270726

PubChem CID: 15034565

Max Phase: Preclinical

Molecular Formula: C21H17ClN4O3

Molecular Weight: 408.85

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1cc2nc(/N=C/c3ccc([N+](=O)[O-])o3)n(Cc3ccc(Cl)cc3)c2cc1C

Standard InChI:  InChI=1S/C21H17ClN4O3/c1-13-9-18-19(10-14(13)2)25(12-15-3-5-16(22)6-4-15)21(24-18)23-11-17-7-8-20(29-17)26(27)28/h3-11H,12H2,1-2H3/b23-11+

Standard InChI Key:  DQIXWUPQUMGBJF-FOKLQQMPSA-N

Molfile:  

     RDKit          2D

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    1.7497   -6.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7485   -7.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634   -7.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4616   -5.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769   -6.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1772   -7.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9684   -7.4823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -6.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9672   -6.1393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2810   -6.8114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6935   -7.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5185   -7.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0037   -8.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7883   -7.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7882   -7.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0036   -6.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4567   -8.4226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2104   -8.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3709   -8.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9485   -8.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1244   -8.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7021   -9.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1046  -10.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9338  -10.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3524   -9.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0338   -5.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0269   -7.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6831  -11.0358    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
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  8  9  2  0
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 15 16  1  0
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 14 17  1  0
  7 20  1  0
 20 21  1  0
 21 22  2  0
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  1 27  1  0
  2 28  1  0
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M  CHG  2  17   1  19  -1
M  END

Associated Targets(non-human)

Agrobacterium tumefaciens (620 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Botrytis cinerea (4183 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Agrobacterium sp. (52 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Pseudomonas viridiflava (56 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Pseudomonas savastanoi pv. glycinea (52 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Pseudomonas savastanoi pv. phaseolicola (86 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Xanthomonas campestris pv. campestris (52 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Xanthomonas phaseoli pv. phaseoli (52 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Xanthomonas euvesicatoria (74 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: 408.85Molecular Weight (Monoisotopic): 408.0989AlogP: 5.61#Rotatable Bonds: 5
Polar Surface Area: 86.46Molecular Species: NEUTRALHBA: 6HBD:
#RO5 Violations: 1HBA (Lipinski): 7HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 2.94CX LogP: 6.49CX LogD: 6.49
Aromatic Rings: 4Heavy Atoms: 29QED Weighted: 0.24Np Likeness Score: -1.63

References

1. Vlaovic D, Canadanovic-Brunet J, Balaz J, Juranic I, Djokovic D, Mackenzie K.  (1992)  Synthesis, AntiBacteriol, and Antifungal Activities of Some New Benzimidazoles,  56  (2): [10.1271/bbb.56.199]

Source