N-(6-(4-isopropyl-4H-1,2,4-triazol-3-yl)pyridin-2-yl)-4-methylmorpholine-2-carboxamide

ID: ALA4743649

PubChem CID: 162645985

Max Phase: Preclinical

Molecular Formula: C16H22N6O2

Molecular Weight: 330.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)n1cnnc1-c1cccc(NC(=O)C2CN(C)CCO2)n1

Standard InChI:  InChI=1S/C16H22N6O2/c1-11(2)22-10-17-20-15(22)12-5-4-6-14(18-12)19-16(23)13-9-21(3)7-8-24-13/h4-6,10-11,13H,7-9H2,1-3H3,(H,18,19,23)

Standard InChI Key:  FLZBLTCXTGCXPZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   42.5023   -9.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.5012  -10.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.2159  -10.4568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.9324  -10.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9296   -9.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.2142   -8.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6481  -10.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7356  -11.2727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   45.5428  -11.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.9542  -10.7277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   45.4012  -10.1156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.1234  -11.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3384  -11.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.2961  -12.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7864  -10.4559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.0723  -10.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0729   -9.2178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.3574  -10.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6440  -10.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9298  -10.4507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.9287  -11.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6478  -11.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3592  -11.2758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.2158  -10.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  2  0
  4  7  1  0
  8 12  1  0
 12 13  1  0
 12 14  1  0
  2 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
 20 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4743649

   ---

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: 330.39

Molecular Weight (Monoisotopic): 330.1804

AlogP: 1.19

#Rotatable Bonds: 4

Polar Surface Area: 85.17

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.50

CX Basic pKa: 6.63

CX LogP: 0.80

CX LogD: 0.73

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.91

Np Likeness Score: -1.79

References

1. Bigi-Botterill SV,Ivetac A,Bradshaw EL,Cole D,Dougan DR,Ermolieff J,Halkowycz P,Johnson B,McBride C,Pickens J,Sabat M,Swann S.  (2020)  Structure-guided optimization of a novel class of ASK1 inhibitors with increased sp character and an exquisite selectivity profile.,  30  (17): [PMID:32738982] [10.1016/j.bmcl.2020.127405]

Source

Source(1):

• Scientific Literature