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

ID: ALA5275828

Max Phase: Preclinical

Molecular Formula: C15H17N3O2

Molecular Weight: 271.32

Names and Identifiers

Canonical SMILES:  O=C(c1cc(Cc2ccccc2)n[nH]1)N1CCOCC1

Standard InChI:  InChI=1S/C15H17N3O2/c19-15(18-6-8-20-9-7-18)14-11-13(16-17-14)10-12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H,16,17)

Standard InChI Key:  SQTYIRSVUZFNMD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.6687   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0812    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9062    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3186   -0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.4288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0812   -1.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6687    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0812    1.4288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8438    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4312   -0.0001    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
   -0.4619    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2916    1.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768    1.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8916    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8916    0.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6020   -0.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3186    0.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3186    0.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6038    1.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  1  6  1  0
  6  5  1  0
  7  2  1  0
  7  8  2  0
  9  7  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 13  9  2  0
 13 12  1  0
 14 12  1  0
 15 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  2  0
 19 18  1  0
 15 20  1  0
 20 19  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5275828

   ---

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: 271.32

Molecular Weight (Monoisotopic): 271.1321

AlogP: 1.47

#Rotatable Bonds: 3

Polar Surface Area: 58.22

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.41

CX Basic pKa: 2.15

CX LogP: 1.24

CX LogD: 1.24

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.92

Np Likeness Score: -1.66

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