N-(3-(1-(4-(1-methyl-1H-pyrazol-4-yl)benzyl)-1H-1,2,3-triazol-4-yl)phenyl)cyclopropanecarboxamide

ID: ALA4539395

PubChem CID: 150533442

Max Phase: Preclinical

Molecular Formula: C23H22N6O

Molecular Weight: 398.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1cc(-c2ccc(Cn3cc(-c4cccc(NC(=O)C5CC5)c4)nn3)cc2)cn1

Standard InChI:  InChI=1S/C23H22N6O/c1-28-14-20(12-24-28)17-7-5-16(6-8-17)13-29-15-22(26-27-29)19-3-2-4-21(11-19)25-23(30)18-9-10-18/h2-8,11-12,14-15,18H,9-10,13H2,1H3,(H,25,30)

Standard InChI Key:  IEIGLLZCPLOVEA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   39.5326  -23.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2382  -22.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2356  -22.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5214  -21.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8186  -22.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9412  -21.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6515  -22.0694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.6552  -22.8901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.4368  -23.1402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   43.7335  -22.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1414  -23.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.9578  -23.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.3640  -22.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.9478  -21.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1328  -21.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1207  -24.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1199  -23.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3377  -23.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8551  -23.7234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.3391  -24.3880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.0379  -23.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.3507  -21.0451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   46.1679  -21.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.5707  -20.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.5822  -21.7429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   47.2716  -19.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.5606  -19.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  2  0
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 22 23  1  0
 23 19  2  0
 22 24  1  0
 17 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 29 27  1  0
 30 29  1  0
 27 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4539395

   ---

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: 398.47

Molecular Weight (Monoisotopic): 398.1855

AlogP: 3.74

#Rotatable Bonds: 6

Polar Surface Area: 77.63

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.77

CX Basic pKa: 1.83

CX LogP: 3.87

CX LogD: 3.87

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.54

Np Likeness Score: -2.33

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