1-(5-(4-(dimethylamino)phenyl)-3-(4-(4-methylpiperazin-1-yl)phenyl)-4,5-dihydro-1H-pyrazol-1-yl)ethanone

ID: ALA4875433

PubChem CID: 164627215

Max Phase: Preclinical

Molecular Formula: C24H31N5O

Molecular Weight: 405.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N1N=C(c2ccc(N3CCN(C)CC3)cc2)CC1c1ccc(N(C)C)cc1

Standard InChI:  InChI=1S/C24H31N5O/c1-18(30)29-24(20-7-9-21(10-8-20)26(2)3)17-23(25-29)19-5-11-22(12-6-19)28-15-13-27(4)14-16-28/h5-12,24H,13-17H2,1-4H3

Standard InChI Key:  WXZXEGAYIIEBQB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
    4.5542   -3.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2145   -4.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8776   -3.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6259   -3.0887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8096   -3.0902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6516   -4.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8180   -4.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5936   -5.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2035   -4.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0326   -3.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2572   -3.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7776   -4.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1720   -3.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3946   -3.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218   -4.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8324   -5.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073   -4.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4442   -4.8652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8378   -4.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2730   -5.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9803   -4.8883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3300   -2.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1439   -5.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9166   -5.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5279   -5.4044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3611   -4.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5829   -4.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3037   -5.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6633   -1.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5172   -2.5130    0.0000 O   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
 21 23  1  0
 21 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 22 29  1  0
 22 30  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4875433

   ---

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: 405.55

Molecular Weight (Monoisotopic): 405.2529

AlogP: 3.20

#Rotatable Bonds: 4

Polar Surface Area: 42.39

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.83

CX LogP: 2.96

CX LogD: 2.39

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.78

Np Likeness Score: -1.49

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