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

ID: ALA4525897

PubChem CID: 150336955

Max Phase: Preclinical

Molecular Formula: C20H16F3N5

Molecular Weight: 383.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1cc(-c2ccc(Cn3cc(-c4ccc(C(F)(F)F)cc4)nn3)cc2)cn1

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

Standard InChI Key:  GQWMMMAUWHLIBA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    5.0537  -24.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7594  -23.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567  -23.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0425  -22.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2546  -23.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6625  -24.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8852  -23.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6410  -24.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8588  -24.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762  -24.7718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602  -25.4363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5590  -24.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7023  -23.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1151  -24.2131    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1068  -22.7977    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5179  -23.5046    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 25 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4525897

   ---

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: -2.01

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