4-(5-((2-chloro-6-fluorophenyl)amino)-1H-pyrazolo[3,4-c]pyridin-1-yl)-N-methylthiophene-2-carboxamide

ID: ALA4877727

PubChem CID: 156165095

Max Phase: Preclinical

Molecular Formula: C18H13ClFN5OS

Molecular Weight: 401.85

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNC(=O)c1cc(-n2ncc3cc(Nc4c(F)cccc4Cl)ncc32)cs1

Standard InChI:  InChI=1S/C18H13ClFN5OS/c1-21-18(26)15-6-11(9-27-15)25-14-8-22-16(5-10(14)7-23-25)24-17-12(19)3-2-4-13(17)20/h2-9H,1H3,(H,21,26)(H,22,24)

Standard InChI Key:  YFZJFPUOKUFWQU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   15.2934  -32.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0087  -32.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5782  -32.4654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2934  -33.7052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7651  -32.8044    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.3186  -32.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9038  -31.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0966  -31.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2378  -30.7206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3773  -29.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8240  -30.0096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1244  -29.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0400  -30.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7106  -31.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4660  -30.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5468  -29.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8751  -29.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2985  -29.5328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3784  -28.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1299  -28.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2100  -27.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5377  -27.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7872  -27.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7065  -28.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8005  -28.8558    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.5782  -31.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9561  -28.5789    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  2  5  1  0
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  6  7  2  0
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  7  9  1  0
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 13 14  1  0
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 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 20 25  1  0
  3 26  1  0
 24 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4877727

   ---

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: 401.85

Molecular Weight (Monoisotopic): 401.0513

AlogP: 4.38

#Rotatable Bonds: 4

Polar Surface Area: 71.84

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.85

CX Basic pKa: 0.82

CX LogP: 3.63

CX LogD: 3.63

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.53

Np Likeness Score: -1.88

References

1. Feng Y, Park H, Ryu JC, Yoon SO..  (2021)  N-Aromatic-Substituted Indazole Derivatives as Brain-Penetrant and Orally Bioavailable JNK3 Inhibitors.,  12  (10.0): [PMID:34676036] [10.1021/acsmedchemlett.1c00334]

Source

Source(1):

• Scientific Literature