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

ID: ALA4759397

PubChem CID: 162658960

Max Phase: Preclinical

Molecular Formula: C16H21N5O2

Molecular Weight: 315.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)n1cnnc1-c1cccc(NC(=O)C2CCCCO2)n1

Standard InChI:  InChI=1S/C16H21N5O2/c1-11(2)21-10-17-20-15(21)12-6-5-8-14(18-12)19-16(22)13-7-3-4-9-23-13/h5-6,8,10-11,13H,3-4,7,9H2,1-2H3,(H,18,19,22)

Standard InChI Key:  ZKCUEAJARGYWOA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   30.3148   -9.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3137  -10.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0285  -10.7817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.7449  -10.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7420   -9.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0267   -9.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4605  -10.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5480  -11.5976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.3553  -11.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7667  -11.0528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.2136  -10.4406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.9358  -12.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1508  -11.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1087  -12.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5989  -10.7808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.8847  -10.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8854   -9.5427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1700  -10.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4566  -10.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7423  -10.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7411  -11.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4603  -12.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1717  -11.6007    0.0000 O   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
M  END

Alternative Forms

1. Parent:

   

   ALA4759397

   ---

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: 315.38

Molecular Weight (Monoisotopic): 315.1695

AlogP: 2.43

#Rotatable Bonds: 4

Polar Surface Area: 81.93

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.52

CX Basic pKa: 1.62

CX LogP: 1.80

CX LogD: 1.80

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.94

Np Likeness Score: -1.59

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