N'-(1,3-diphenyl-1H-pyrazol-5-yl)-N,N-dimethyl-benzenecarboximidamide

ID: ALA1270690

PubChem CID: 52942147

Max Phase: Preclinical

Molecular Formula: C24H22N4

Molecular Weight: 366.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)/C(=N/c1cc(-c2ccccc2)nn1-c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C24H22N4/c1-27(2)24(20-14-8-4-9-15-20)25-23-18-22(19-12-6-3-7-13-19)26-28(23)21-16-10-5-11-17-21/h3-18H,1-2H3/b25-24+

Standard InChI Key:  GIZAYUPIYQTNSL-OCOZRVBESA-N

Molfile:  

     RDKit          2D

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    3.9436   -5.5278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7702   -5.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9328   -4.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2271   -4.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077   -4.7851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2241   -3.3992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8960   -4.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8973   -3.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1869   -3.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4680   -3.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4682   -4.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1833   -4.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1958   -6.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7895   -6.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2144   -7.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0432   -7.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4453   -6.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0181   -6.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9369   -2.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9340   -2.1594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6468   -1.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6527   -3.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2183   -1.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6529   -4.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3679   -4.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0817   -4.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761   -3.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3606   -2.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0
  9 10  2  0
 14 15  1  0
  4  6  1  0
 15 16  2  0
 10 11  1  0
 16 17  1  0
 11 12  2  0
 17 18  2  0
 18 13  1  0
 12  7  1  0
  6 19  2  0
  2 13  1  0
 19 20  1  0
  2  3  1  0
 20 21  1  0
  3  4  2  0
 19 22  1  0
  5  7  1  0
 20 23  1  0
  4  5  1  0
 22 24  2  0
  7  8  2  0
 24 25  1  0
  5  1  1  0
 25 26  2  0
  8  9  1  0
 26 27  1  0
  1  2  2  0
 27 28  2  0
 28 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1270690

   N'-(2,5-diphenylpyrazol-3-yl)-N,N-dimethylbenzenecarboximidamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 366.47

Molecular Weight (Monoisotopic): 366.1844

AlogP: 5.18

#Rotatable Bonds: 4

Polar Surface Area: 33.42

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.77

CX LogP: 5.69

CX LogD: 5.18

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.37

Np Likeness Score: -1.05

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

Source(1):

• Scientific Literature