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

ID: ALA4845770

PubChem CID: 156155310

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)cc1Nc1c(F)cccc1Cl

Standard InChI:  InChI=1S/C21H17ClFN5O2S/c1-11-17(27-19-15(22)3-2-4-16(19)23)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:  KDMADGZAPDHVHE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   30.1793  -15.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7491  -15.8309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.4642  -17.0707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.9356  -16.1699    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   31.4892  -15.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0744  -14.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2673  -15.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4083  -14.0863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.5479  -12.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.2949  -13.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.8811  -14.4065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.6364  -14.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.4688  -12.8987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.5487  -12.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3001  -11.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   33.9576  -10.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8769  -11.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9707  -12.2217    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   34.3072  -14.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7491  -15.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3342  -14.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7507  -13.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1673  -14.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1301  -11.9432    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 24 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4845770

   ---

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: -2.00

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