1-(3-(4-(1H-imidazol-1-yl)phenyl)-5-(4-(dimethylamino)phenyl)-4,5-dihydro-1H-pyrazol-1-yl)-2-methylprop-2-en-1-one

ID: ALA4860639

PubChem CID: 164618211

Max Phase: Preclinical

Molecular Formula: C24H25N5O

Molecular Weight: 399.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C(C)C(=O)N1N=C(c2ccc(-n3ccnc3)cc2)CC1c1ccc(N(C)C)cc1

Standard InChI:  InChI=1S/C24H25N5O/c1-17(2)24(30)29-23(19-7-9-20(10-8-19)27(3)4)15-22(26-29)18-5-11-21(12-6-18)28-14-13-25-16-28/h5-14,16,23H,1,15H2,2-4H3

Standard InChI Key:  VWKJVUTVYGNHKK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
   24.2328   -3.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8932   -4.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5563   -3.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3046   -3.1093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4882   -3.1108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3302   -4.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4967   -4.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2723   -5.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8821   -4.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7112   -3.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9358   -3.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4562   -4.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8506   -3.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0733   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9004   -4.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5110   -5.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2860   -4.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1228   -4.8858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5164   -4.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9517   -5.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6589   -4.9089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0087   -2.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3419   -1.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1959   -2.5336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1547   -1.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8624   -1.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9063   -5.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7235   -5.6850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.9774   -4.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3170   -4.4268    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
 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
 23 26  1  0
 21 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4860639

   ---

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: 399.50

Molecular Weight (Monoisotopic): 399.2059

AlogP: 4.19

#Rotatable Bonds: 5

Polar Surface Area: 53.73

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.08

CX LogP: 3.92

CX LogD: 3.91

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.60

Np Likeness Score: -1.56

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