3-benzyl-N-(4-oxocyclohexyl)-1H-pyrazole-5-carboxamide

ID: ALA5268815

Max Phase: Preclinical

Molecular Formula: C17H19N3O2

Molecular Weight: 297.36

Names and Identifiers

Canonical SMILES:  O=C1CCC(NC(=O)c2cc(Cc3ccccc3)n[nH]2)CC1

Standard InChI:  InChI=1S/C17H19N3O2/c21-15-8-6-13(7-9-15)18-17(22)16-11-14(19-20-16)10-12-4-2-1-3-5-12/h1-5,11,13H,6-10H2,(H,18,22)(H,19,20)

Standard InChI Key:  PAUUAADALFMCEW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.3501   -0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5251   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1127   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2877   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2876    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1126    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0501   -0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6377    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0501    1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1872    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999   -0.3573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4070   -0.1857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4932    0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7395    0.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2081    1.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9231    0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9231   -0.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6334   -0.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3501   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3501    0.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6352    1.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  2  7  1  0
  7  6  1  0
  5  8  1  0
  9  8  1  0
  9 10  2  0
 11  9  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 15 11  2  0
 15 14  1  0
 16 14  1  0
 17 16  1  0
 18 17  2  0
 19 18  1  0
 20 19  2  0
 21 20  1  0
 17 22  1  0
 22 21  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5268815

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 297.36

Molecular Weight (Monoisotopic): 297.1477

AlogP: 2.24

#Rotatable Bonds: 4

Polar Surface Area: 74.85

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.44

CX Basic pKa: 2.17

CX LogP: 1.86

CX LogD: 1.86

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.91

Np Likeness Score: -0.93

References

1. Jo M, Koizumi K, Suzuki M, Kanayama D, Watanabe Y, Gouda H, Mori H, Mizuguchi M, Obita T, Nabeshima Y, Toyooka N, Okada T..  (2023)  Design, synthesis, structure-activity relationship studies, and evaluation of novel GLS1 inhibitors.,  87  [PMID:37011768] [10.1016/j.bmcl.2023.129266]

Source

Source(1):

• Scientific Literature