(3-(4-(1H-1,2,4-triazol-1-yl)phenyl)-5-(4-(dimethylamino)phenyl)-4,5-dihydro-1H-pyrazol-1-yl)(4-(trifluoromethyl)phenyl)methanone

ID: ALA4878659

PubChem CID: 164627318

Max Phase: Preclinical

Molecular Formula: C27H23F3N6O

Molecular Weight: 504.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(C2CC(c3ccc(-n4cncn4)cc3)=NN2C(=O)c2ccc(C(F)(F)F)cc2)cc1

Standard InChI:  InChI=1S/C27H23F3N6O/c1-34(2)22-11-7-19(8-12-22)25-15-24(18-5-13-23(14-6-18)35-17-31-16-32-35)33-36(25)26(37)20-3-9-21(10-4-20)27(28,29)30/h3-14,16-17,25H,15H2,1-2H3

Standard InChI Key:  ZWSHSFMPOCFYTB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 37 41  0  0  0  0  0  0  0  0999 V2000
   27.2663  -13.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9267  -13.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5898  -13.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3381  -12.4905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.5217  -12.4920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.3637  -13.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5302  -14.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3058  -14.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9156  -14.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7447  -13.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9693  -12.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4897  -13.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8841  -12.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1068  -13.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9339  -14.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5445  -14.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3195  -14.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1563  -14.2670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5499  -13.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9852  -15.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6924  -14.2901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.0422  -11.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3754  -11.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2294  -11.9148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1870  -11.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5203  -10.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0405   -9.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2238   -9.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8943  -10.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3728   -8.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1855   -8.7620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.8924   -8.1865    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.7750   -8.1348    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.9442  -15.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7614  -15.0648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.0152  -14.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3548  -13.8066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  3  6  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  1 12  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
  9 21  1  0
  5 22  1  0
 22 23  1  0
 22 24  2  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 23  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 21 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4878659

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 504.52

Molecular Weight (Monoisotopic): 504.1885

AlogP: 5.34

#Rotatable Bonds: 5

Polar Surface Area: 66.62

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 4.83

CX LogP: 5.14

CX LogD: 5.14

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.37

Np Likeness Score: -1.90

References

1. Chen CH, Jiang Y, Wu R, Tang Y, Wan C, Gao H, Mao Z..  (2021)  Discovery of heterocyclic substituted dihydropyrazoles as potent anticancer agents.,  48  [PMID:34214509] [10.1016/j.bmcl.2021.128233]

Source

Source(1):

• Scientific Literature