4-(5-(2-(5-(5-(methylsulfonyl)pyridin-2-yl)-4-(o-tolyl)-4H-1,2,4-triazol-3-yl)vinyl)-1,3,4-oxadiazol-2-yl)benzonitrile

ID: ALA5276118

Max Phase: Preclinical

Molecular Formula: C26H19N7O3S

Molecular Weight: 509.55

Names and Identifiers

Canonical SMILES:  Cc1ccccc1-n1c(/C=C/c2nnc(-c3ccc(C#N)cc3)o2)nnc1-c1ccc(S(C)(=O)=O)cn1

Standard InChI:  InChI=1S/C26H19N7O3S/c1-17-5-3-4-6-22(17)33-23(29-31-25(33)21-12-11-20(16-28-21)37(2,34)35)13-14-24-30-32-26(36-24)19-9-7-18(15-27)8-10-19/h3-14,16H,1-2H3/b14-13+

Standard InChI Key:  XUQMWZKEEWRARY-BUHFOSPRSA-N

Molfile:  

 
     RDKit          2D

 37 41  0  0  0  0  0  0  0  0999 V2000
   -4.1893   -2.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3643   -2.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579   -1.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3680   -0.6502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1896   -0.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5998   -1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4215   -1.3591    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8323   -2.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4215   -0.5359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1326   -0.9475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362   -1.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7253   -0.6457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9074   -0.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8268   -1.6285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5835   -1.9592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3263   -0.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4673   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0483    0.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8357    0.9126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5447    1.3605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1659    0.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8647    0.1189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596    1.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5432    0.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3351    0.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5452    1.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9641    2.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1725    1.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3389    1.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1326    1.9149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362    0.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7236    0.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1383    1.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9560    1.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3669    0.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9580    0.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9019    0.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  7 10  2  0
  3 11  1  0
 12 11  1  0
 12 13  1  0
 13 14  2  0
 15 14  1  0
 11 15  2  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 19 18  2  0
 19 20  1  0
 20 21  2  0
 22 21  1  0
 18 22  1  0
 23 21  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
 29 26  1  0
 29 30  3  0
 31 12  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 31  2  0
 32 37  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5276118

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 509.55

Molecular Weight (Monoisotopic): 509.1270

AlogP: 4.13

#Rotatable Bonds: 6

Polar Surface Area: 140.45

Molecular Species: NEUTRAL

HBA: 10

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 0.95

CX LogP: 2.98

CX LogD: 2.98

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.33

Np Likeness Score: -1.68

References

1. Phull MS, Jadav SS, Gundla R, Mainkar PS..  (2021)  A perspective on medicinal chemistry approaches towards adenomatous polyposis coli and Wnt signal based colorectal cancer inhibitors.,  212  [PMID:33445154] [10.1016/j.ejmech.2020.113149]

Source

Source(1):

• Scientific Literature