1-(4-(1-methyl-1H-pyrazol-4-yl)benzyl)-4-phenyl-1H-1,2,3-triazole

ID: ALA4453627

PubChem CID: 151105657

Max Phase: Preclinical

Molecular Formula: C19H17N5

Molecular Weight: 315.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1cc(-c2ccc(Cn3cc(-c4ccccc4)nn3)cc2)cn1

Standard InChI:  InChI=1S/C19H17N5/c1-23-13-18(11-20-23)16-9-7-15(8-10-16)12-24-14-19(21-22-24)17-5-3-2-4-6-17/h2-11,13-14H,12H2,1H3

Standard InChI Key:  MPAZWMVMQVIHKE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   15.3091  -18.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0156  -18.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7213  -18.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7187  -17.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0044  -17.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3017  -17.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4243  -17.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1345  -17.4263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1382  -18.2469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9199  -18.4971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3993  -17.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9139  -17.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2165  -17.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6245  -18.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4409  -18.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8471  -17.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4309  -17.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6158  -17.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6038  -19.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6029  -18.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8208  -18.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3381  -19.0803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8221  -19.7449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5209  -19.0812    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
M  END

Alternative Forms

1. Parent:

   

   ALA4453627

   ---

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: 315.38

Molecular Weight (Monoisotopic): 315.1484

AlogP: 3.39

#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: 3.85

CX LogD: 3.85

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.58

Np Likeness Score: -1.99

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