Isopropyl(6-(4-isopropyl-4H-1,2,4-triazol-3-yl)pyridin-2-yl)carbamate

ID: ALA4744430

PubChem CID: 162647793

Max Phase: Preclinical

Molecular Formula: C14H19N5O2

Molecular Weight: 289.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)OC(=O)Nc1cccc(-c2nncn2C(C)C)n1

Standard InChI:  InChI=1S/C14H19N5O2/c1-9(2)19-8-15-18-13(19)11-6-5-7-12(16-11)17-14(20)21-10(3)4/h5-10H,1-4H3,(H,16,17,20)

Standard InChI Key:  GNPNOQNDUVOUBC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
   26.7609   -2.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7597   -3.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4746   -3.8818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1910   -3.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1881   -2.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4728   -2.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9021   -3.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9896   -4.6982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.7969   -4.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2082   -4.1534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.6552   -3.5412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.3774   -5.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5924   -4.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5503   -6.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0450   -3.8809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3308   -3.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6160   -3.8798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3315   -2.6429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9019   -3.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9025   -2.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1871   -3.8787    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  1  0
 16 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4744430

   ---

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: 289.34

Molecular Weight (Monoisotopic): 289.1539

AlogP: 2.88

#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: 12.86

CX Basic pKa: 1.62

CX LogP: 2.31

CX LogD: 2.31

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.94

Np Likeness Score: -1.77

References

1. Zhang S,Huang C,Lyu X,Wang P,Zang Y,Wang Z,Wang H,Li J,Zhao Y.  (2020)  Discovery of a 2-pyridinyl urea-containing compound YD57 as a potent inhibitor of apoptosis signal-regulating kinase 1 (ASK1).,  195  [PMID:32289582] [10.1016/j.ejmech.2020.112277]

Source

Source(1):

• Scientific Literature