3-Chloro-N-(2,4-difluoro-3-(4-(3-methoxy-1H-pyrazolo[3,4-b]pyridin-5-yl)-1H-1,2,3-triazol-1-yl)phenyl)benzenesulfonamide

ID: ALA4524151

PubChem CID: 155520166

Max Phase: Preclinical

Molecular Formula: C21H14ClF2N7O3S

Molecular Weight: 517.91

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1n[nH]c2ncc(-c3cn(-c4c(F)ccc(NS(=O)(=O)c5cccc(Cl)c5)c4F)nn3)cc12

Standard InChI:  InChI=1S/C21H14ClF2N7O3S/c1-34-21-14-7-11(9-25-20(14)27-28-21)17-10-31(30-26-17)19-15(23)5-6-16(18(19)24)29-35(32,33)13-4-2-3-12(22)8-13/h2-10,29H,1H3,(H,25,27,28)

Standard InChI Key:  DCJARECRZRVLPZ-UHFFFAOYSA-N

Molfile:  

 
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   23.0836  -10.8216    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.6746  -11.5248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5538  -10.4314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2621  -10.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.5509  -12.0641    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6658   -9.4538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8061  -10.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0269  -10.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2083  -10.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9955  -10.3161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9071  -11.1330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6566  -11.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8241  -12.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2152  -12.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4524151

   ---

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: 517.91

Molecular Weight (Monoisotopic): 517.0535

AlogP: 3.95

#Rotatable Bonds: 6

Polar Surface Area: 127.68

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.37

CX Basic pKa: 0.90

CX LogP: 4.00

CX LogD: 3.96

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.35

Np Likeness Score: -2.16

References

1. Yang J, Shibu MA, Kong L, Luo J, BadrealamKhan F, Huang Y, Tu ZC, Yun CH, Huang CY, Ding K, Lu X..  (2020)  Design, Synthesis, and Structure-Activity Relationships of 1,2,3-Triazole Benzenesulfonamides as New Selective Leucine-Zipper and Sterile-α Motif Kinase (ZAK) Inhibitors.,  63  (5): [PMID:31244114] [10.1021/acs.jmedchem.9b00664]

Source

Source(1):

• Scientific Literature