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

ID: ALA4857979

PubChem CID: 156155797

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)cnc32)cs1

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

Standard InChI Key:  JOWZBTCWJHFAQE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   29.9389  -32.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5082  -32.8444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2236  -34.0845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.6954  -33.1835    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   31.2491  -32.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8343  -31.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0270  -32.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1683  -31.0993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.3079  -29.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7544  -30.3882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.0550  -30.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9706  -30.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6414  -31.4196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.3970  -31.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4777  -30.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8060  -29.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2296  -29.9113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.3095  -29.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0610  -28.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1412  -27.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4687  -27.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7183  -27.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6376  -28.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7319  -29.2342    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   28.5082  -32.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8905  -28.9556    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  3 26  1  0
 24 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4857979

   ---

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: ┄

CX Basic pKa: 0.60

CX LogP: 3.40

CX LogD: 3.40

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.53

Np Likeness Score: -2.27

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