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

ID: ALA4469077

PubChem CID: 152346369

Max Phase: Preclinical

Molecular Formula: C19H16FN5

Molecular Weight: 333.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1cc(-c2ccc(Cn3cc(-c4ccccc4F)nn3)cc2)cn1

Standard InChI:  InChI=1S/C19H16FN5/c1-24-12-16(10-21-24)15-8-6-14(7-9-15)11-25-13-19(22-23-25)17-4-2-3-5-18(17)20/h2-10,12-13H,11H2,1H3

Standard InChI Key:  WYMDWWZXERLYKQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.1243  -18.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308  -19.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5365  -18.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5339  -18.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8196  -17.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1169  -18.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2395  -17.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497  -18.0082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534  -18.8289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7351  -19.0790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2146  -18.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7291  -17.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0317  -18.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4397  -19.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2561  -19.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6623  -18.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2461  -17.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4310  -17.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4190  -20.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4181  -19.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360  -18.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533  -19.6622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6373  -20.3268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361  -19.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0160  -16.9978    0.0000 F   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
 18 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4469077

   ---

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: 333.37

Molecular Weight (Monoisotopic): 333.1390

AlogP: 3.53

#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: 4.00

CX LogD: 4.00

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.57

Np Likeness Score: -2.18

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