N-((3-(2-oxo-1,2-dihydropyridin-3-yl)-1,2,4-oxadiazol-5-yl)methyl)-1H-pyrazole-3-carboxamide

ID: ALA5268816

Max Phase: Preclinical

Molecular Formula: C12H10N6O3

Molecular Weight: 286.25

Names and Identifiers

Canonical SMILES:  O=C(NCc1nc(-c2ccc[nH]c2=O)no1)c1cc[nH]n1

Standard InChI:  InChI=1S/C12H10N6O3/c19-11-7(2-1-4-13-11)10-16-9(21-18-10)6-14-12(20)8-3-5-15-17-8/h1-5H,6H2,(H,13,19)(H,14,20)(H,15,17)

Standard InChI Key:  LRNXPVOEJZIRHZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -3.1706   -1.4495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5031   -0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7581   -0.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5831   -0.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8380   -0.9645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7061   -1.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1226   -0.5946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3255   -0.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2579   -0.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1288    0.5898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8637    0.9643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4469    0.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -0.3537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440    0.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275    0.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245    0.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8380    1.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2546    1.6053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4575    1.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8740    1.9752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4925   -1.9752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  1  5  1  0
  5  4  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  2  0
 14 12  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 14 19  1  0
 19 20  2  0
  6 21  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5268816

   ---

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: 286.25

Molecular Weight (Monoisotopic): 286.0814

AlogP: 0.08

#Rotatable Bonds: 4

Polar Surface Area: 129.56

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.11

CX Basic pKa: 0.65

CX LogP: 0.12

CX LogD: 0.12

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.62

Np Likeness Score: -2.34

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