(3-benzyl-1H-pyrazol-5-yl)(piperidin-1-yl)methanone

ID: ALA5291463

Max Phase: Preclinical

Molecular Formula: C16H19N3O

Molecular Weight: 269.35

Names and Identifiers

Canonical SMILES:  O=C(c1cc(Cc2ccccc2)n[nH]1)N1CCCCC1

Standard InChI:  InChI=1S/C16H19N3O/c20-16(19-9-5-2-6-10-19)15-12-14(17-18-15)11-13-7-3-1-4-8-13/h1,3-4,7-8,12H,2,5-6,9-11H2,(H,17,18)

Standard InChI Key:  WMSWINSONHEYJN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.0814    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0814    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4313   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3757    0.1714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4620    0.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    1.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1769    1.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8919    0.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8919    0.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6023   -0.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3190    0.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3190    0.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6041    1.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9064    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3190   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9064   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0814   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  2  3  2  0
  4  2  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  8  4  2  0
  8  7  1  0
  9  7  1  0
 10  9  1  0
 11 10  2  0
 12 11  1  0
 13 12  2  0
 14 13  1  0
 10 15  1  0
 15 14  2  0
 16  1  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
  1 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5291463

   ---

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: 269.35

Molecular Weight (Monoisotopic): 269.1528

AlogP: 2.63

#Rotatable Bonds: 3

Polar Surface Area: 48.99

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.42

CX Basic pKa: 2.15

CX LogP: 2.31

CX LogD: 2.31

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.93

Np Likeness Score: -1.38

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