4-(4-methylphenyl)-1-[4-(1-methyl-1H-pyrazol-4-yl)benzyl]-1H-1,2,3-triazole

ID: ALA4543212

PubChem CID: 152221091

Max Phase: Preclinical

Molecular Formula: C20H19N5

Molecular Weight: 329.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2cn(Cc3ccc(-c4cnn(C)c4)cc3)nn2)cc1

Standard InChI:  InChI=1S/C20H19N5/c1-15-3-7-18(8-4-15)20-14-25(23-22-20)12-16-5-9-17(10-6-16)19-11-21-24(2)13-19/h3-11,13-14H,12H2,1-2H3

Standard InChI Key:  VZHPNWDSQYCLOK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
   26.0028  -17.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7093  -18.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4149  -17.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4123  -16.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6981  -16.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9953  -16.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1179  -16.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8282  -16.9764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.8319  -17.7971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.6135  -18.0472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0930  -17.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6075  -16.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9102  -17.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3181  -18.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1345  -18.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5407  -17.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1245  -16.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3095  -16.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2974  -19.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2966  -18.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5144  -17.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0318  -18.6304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5158  -19.2950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2146  -18.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3579  -17.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20  1  1  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
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 19  2  0
 22 24  1  0
 16 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4543212

   ---

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: 329.41

Molecular Weight (Monoisotopic): 329.1640

AlogP: 3.70

#Rotatable Bonds: 4

Polar Surface Area: 48.53

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.83

CX LogP: 4.37

CX LogD: 4.37

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.57

Np Likeness Score: -2.00

References

1. Shan Y, Si R, Wang J, Zhang Q, Zhou H, Song J, Zhang J, Chen Q..  (2019)  Discovery of novel anti-angiogenesis agents. Part 9: Multiplex inhibitors suppressing compensatory activations of RTKs.,  164  [PMID:30616052] [10.1016/j.ejmech.2018.12.067]

Source

Source(1):

• Scientific Literature