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

ID: ALA4876785

PubChem CID: 156155691

Max Phase: Preclinical

Molecular Formula: C21H17ClFN5O2S

Molecular Weight: 457.92

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc2c(cnn2-c2csc(C(=O)NC3COC3)c2)cc1Nc1cccc(F)c1Cl

Standard InChI:  InChI=1S/C21H17ClFN5O2S/c1-11-17(27-16-4-2-3-15(23)19(16)22)5-12-7-24-28(20(12)25-11)14-6-18(31-10-14)21(29)26-13-8-30-9-13/h2-7,10,13,27H,8-9H2,1H3,(H,26,29)

Standard InChI Key:  OPNIKHXLTLSOEA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   30.2125   -6.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7823   -6.3522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.4974   -7.5921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.9688   -6.6913    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   31.5223   -6.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1076   -5.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3005   -5.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4415   -4.6077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.5811   -3.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.3280   -3.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2436   -4.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9142   -4.9279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.6695   -4.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7503   -3.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.5818   -2.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3332   -2.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.7411   -0.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9907   -1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9100   -2.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0038   -2.7431    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   34.3403   -5.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7823   -5.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3674   -4.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7840   -4.3619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2005   -4.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1605   -1.0988    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 21 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4876785

   ---

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: 457.92

Molecular Weight (Monoisotopic): 457.0776

AlogP: 4.46

#Rotatable Bonds: 5

Polar Surface Area: 81.07

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.69

CX LogP: 3.37

CX LogD: 3.37

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.46

Np Likeness Score: -1.82

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