N'-[4-formyl-1-(3-nitrophenyl)-3-phenyl-1H-pyrazol-5-yl]-N,N-dimethyl-methanimidamide

ID: ALA1270095

PubChem CID: 52945889

Max Phase: Preclinical

Molecular Formula: C19H17N5O3

Molecular Weight: 363.38

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CN(C)/C=N/c1c(C=O)c(-c2ccccc2)nn1-c1cccc([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C19H17N5O3/c1-22(2)13-20-19-17(12-25)18(14-7-4-3-5-8-14)21-23(19)15-9-6-10-16(11-15)24(26)27/h3-13H,1-2H3/b20-13+

Standard InChI Key:  PKDHDLKCEHQLFK-DEDYPNTBSA-N

Molfile:  

     RDKit          2D

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    4.5962   -5.2964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4218   -5.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5842   -4.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8793   -3.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2608   -4.5547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764   -3.1704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1632   -2.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1606   -1.9264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5498   -4.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5511   -3.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417   -2.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1236   -3.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1238   -4.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8381   -4.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8469   -5.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4419   -6.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660   -7.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6918   -7.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0941   -6.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6694   -5.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4472   -1.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3435   -4.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0134   -4.5547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8728   -1.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4105   -4.5537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4085   -5.3776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6948   -4.1420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  6  7  2  0
  2 15  1  0
  2  3  1  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
  3  4  2  0
 17 18  2  0
  5  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  9 10  2  0
  8 21  1  0
  5  1  1  0
  3 22  1  0
 10 11  1  0
 22 23  2  0
  1  2  2  0
  8 24  1  0
 13 25  1  0
 11 12  2  0
  4  6  1  0
 25 26  2  0
 25 27  1  0
M  CHG  2  25   1  27  -1
M  END

Associated Targets(Human)

NCI-H661 (425 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Jurkat (10389 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

Biocomponents

Calculated Properties

Molecular Weight: 363.38Molecular Weight (Monoisotopic): 363.1331AlogP: 3.48#Rotatable Bonds: 6
Polar Surface Area: 93.63Molecular Species: NEUTRALHBA: 6HBD:
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 6.16CX LogP: 3.44CX LogD: 3.42
Aromatic Rings: 3Heavy Atoms: 27QED Weighted: 0.22Np Likeness Score: -1.37

References

1. Cheng KM, Huang YY, Huang JJ, Kaneko K, Kimura M, Takayama H, Juang SH, Wong FF..  (2010)  Synthesis and antiproliferative evaluation of N,N-disubstituted-N'-[1-aryl-1H-pyrazol-5-yl]-methnimidamides.,  20  (22): [PMID:20855206] [10.1016/j.bmcl.2010.08.133]

Source