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

ID: ALA4476000

PubChem CID: 151428103

Max Phase: Preclinical

Molecular Formula: C20H16F3N5

Molecular Weight: 383.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1cc(-c2ccc(Cn3cc(-c4cccc(C(F)(F)F)c4)nn3)cc2)cn1

Standard InChI:  InChI=1S/C20H16F3N5/c1-27-12-17(10-24-27)15-7-5-14(6-8-15)11-28-13-19(25-26-28)16-3-2-4-18(9-16)20(21,22)23/h2-10,12-13H,11H2,1H3

Standard InChI Key:  PBYFXEFTMBEMLE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   16.9236  -24.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6293  -23.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6266  -22.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9124  -22.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.1245  -23.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5325  -23.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3489  -23.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7551  -23.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5109  -24.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7287  -23.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2461  -24.4622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7301  -25.1268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4289  -24.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7417  -21.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5589  -21.7773    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.3274  -21.0795    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.1455  -21.0736    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 17 25  1  0
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 25 27  1  0
 25 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4476000

   ---

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: 383.38

Molecular Weight (Monoisotopic): 383.1358

AlogP: 4.41

#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: 4.73

CX LogD: 4.73

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.52

Np Likeness Score: -2.15

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