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

ID: ALA4874792

PubChem CID: 164627604

Max Phase: Preclinical

Molecular Formula: C26H33N5O3

Molecular Weight: 463.58

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H33N5O3/c1-28(2)21-9-7-20(8-10-21)24-17-23(27-31(24)25(32)18-26(33)34-4)19-5-11-22(12-6-19)30-15-13-29(3)14-16-30/h5-12,24H,13-18H2,1-4H3

Standard InChI Key:  KYQISTKPXQDMAN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   27.9349   -4.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5953   -4.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2584   -4.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0067   -3.4890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1904   -3.4905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0324   -4.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1988   -5.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9744   -5.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5843   -5.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4133   -4.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6379   -3.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1583   -4.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5527   -3.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7754   -4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6025   -5.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2131   -5.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.2185   -4.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6538   -6.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3610   -5.2887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.7108   -2.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5246   -6.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2974   -6.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9087   -5.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.7418   -5.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9637   -4.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6845   -6.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0440   -2.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8980   -2.9133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5645   -1.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8977   -0.6749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7517   -1.5055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4182   -0.0132    0.0000 C   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
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  3  6  1  0
 12 13  2  0
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 15 16  1  0
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 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
 29 31  1  0
 31 32  1  0
 31 33  2  0
 32 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4874792

   ---

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: 463.58

Molecular Weight (Monoisotopic): 463.2583

AlogP: 2.75

#Rotatable Bonds: 6

Polar Surface Area: 68.69

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.83

CX Basic pKa: 7.83

CX LogP: 3.00

CX LogD: 2.43

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.48

Np Likeness Score: -1.29

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