1-(6-(4-Isopropyl-4H-1,2,4-triazol-3-yl)pyridin-2-yl)-3-(isoquinolin-4-yl)urea

ID: ALA4759766

PubChem CID: 151951657

Max Phase: Preclinical

Molecular Formula: C20H19N7O

Molecular Weight: 373.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)n1cnnc1-c1cccc(NC(=O)Nc2cncc3ccccc23)n1

Standard InChI:  InChI=1S/C20H19N7O/c1-13(2)27-12-22-26-19(27)16-8-5-9-18(23-16)25-20(28)24-17-11-21-10-14-6-3-4-7-15(14)17/h3-13H,1-2H3,(H2,23,24,25,28)

Standard InChI Key:  TWTXRDKVJJKFDJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
   35.9055  -17.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9043  -18.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6165  -18.4514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.3303  -18.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3275  -17.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6147  -16.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0388  -18.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1255  -19.2642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.9292  -19.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3409  -18.7203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.7889  -18.1099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.5149  -19.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7373  -19.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6902  -20.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1963  -18.4505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.4848  -18.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4854  -17.2159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.7726  -18.4493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.0645  -18.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0676  -17.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3603  -16.8168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.6521  -17.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3634  -18.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6556  -18.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9557  -18.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9624  -19.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6749  -19.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3719  -19.2612    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  2  0
 20 21  1  0
 21 22  2  0
 22 24  1  0
 23 19  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 23  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4759766

   ---

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: 373.42

Molecular Weight (Monoisotopic): 373.1651

AlogP: 4.11

#Rotatable Bonds: 4

Polar Surface Area: 97.62

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.86

CX Basic pKa: 4.53

CX LogP: 2.60

CX LogD: 2.60

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.56

Np Likeness Score: -1.71

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