1-(6-(4-Isopropyl-4H-1,2,4-triazol-3-yl)pyridin-2-yl)-3-(7H-purin-2-yl)urea

ID: ALA4759182

PubChem CID: 151976278

Max Phase: Preclinical

Molecular Formula: C16H16N10O

Molecular Weight: 364.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)n1cnnc1-c1cccc(NC(=O)Nc2ncc3[nH]cnc3n2)n1

Standard InChI:  InChI=1S/C16H16N10O/c1-9(2)26-8-20-25-14(26)10-4-3-5-12(21-10)22-16(27)24-15-17-6-11-13(23-15)19-7-18-11/h3-9H,1-2H3,(H3,17,18,19,21,22,23,24,27)

Standard InChI Key:  UBSRPCYTKJDJKN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
    5.5208   -2.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5197   -3.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2318   -3.5892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9456   -3.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9428   -2.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2301   -1.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6541   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7408   -4.4020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5446   -4.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9562   -3.8582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4042   -3.2477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1303   -4.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3527   -4.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3056   -5.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8116   -3.5883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1001   -3.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1008   -2.3537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3880   -3.5872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6798   -3.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6830   -2.3624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9788   -3.5896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2709   -3.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2733   -2.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762   -1.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011   -1.1599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899   -1.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6639   -1.8274    0.0000 N   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 24  1  0
 22 21  2  0
 21 19  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4759182

   ---

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: 364.37

Molecular Weight (Monoisotopic): 364.1509

AlogP: 2.23

#Rotatable Bonds: 4

Polar Surface Area: 139.19

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.36

CX Basic pKa: 2.57

CX LogP: 1.19

CX LogD: 1.19

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.50

Np Likeness Score: -1.81

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