(R)-1-(6-(4-(1-hydroxylpropan-2-yl)-4H-1,2,4-triazol-3-yl)pyridin-2-yl)-3-(quinoxalin-2-yl)urea

ID: ALA4761865

PubChem CID: 150539032

Max Phase: Preclinical

Molecular Formula: C19H18N8O2

Molecular Weight: 390.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H](CO)n1cnnc1-c1cccc(NC(=O)Nc2cnc3ccccc3n2)n1

Standard InChI:  InChI=1S/C19H18N8O2/c1-12(10-28)27-11-21-26-18(27)15-7-4-8-16(23-15)24-19(29)25-17-9-20-13-5-2-3-6-14(13)22-17/h2-9,11-12,28H,10H2,1H3,(H2,22,23,24,25,29)/t12-/m1/s1

Standard InChI Key:  IFMATLGUCVIVBO-GFCCVEGCSA-N

Molfile:  

 
     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
   25.1004  -17.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0992  -18.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8114  -18.6949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.5252  -18.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5224  -17.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8096  -17.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2337  -18.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3204  -19.5077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1241  -19.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5358  -18.9638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.9838  -18.3534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.7098  -20.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9323  -19.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8852  -20.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3912  -18.6940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6797  -18.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6803  -17.4594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9675  -18.6928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2594  -18.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2626  -17.4681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5584  -18.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8505  -18.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8499  -17.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5557  -17.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5533  -16.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8458  -15.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1393  -16.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1452  -17.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2808  -21.4088    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  1
 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 24  1  0
 22 21  2  0
 21 19  1  0
 22 23  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
 14 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4761865

   ---

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: 390.41

Molecular Weight (Monoisotopic): 390.1553

AlogP: 2.48

#Rotatable Bonds: 5

Polar Surface Area: 130.74

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.36

CX Basic pKa: 1.66

CX LogP: 1.70

CX LogD: 1.70

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.48

Np Likeness Score: -1.49

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