4-(5-((2-chlorophenyl)amino)-1H-pyrazolo[3,4-c]pyridin-1-yl)-N-(oxetan-3-yl)thiophene-2-carboxamide

ID: ALA4872832

PubChem CID: 156155321

Max Phase: Preclinical

Molecular Formula: C20H16ClN5O2S

Molecular Weight: 425.90

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NC1COC1)c1cc(-n2ncc3cc(Nc4ccccc4Cl)ncc32)cs1

Standard InChI:  InChI=1S/C20H16ClN5O2S/c21-15-3-1-2-4-16(15)25-19-5-12-7-23-26(17(12)8-22-19)14-6-18(29-11-14)20(27)24-13-9-28-10-13/h1-8,11,13H,9-10H2,(H,22,25)(H,24,27)

Standard InChI Key:  XXPJQSSWRLLVEZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    3.6628  -13.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2474  -13.1287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9551  -14.3545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2474  -12.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8269  -11.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2491  -11.1512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6712  -11.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4115  -13.4621    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9583  -12.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5497  -12.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7504  -12.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8820  -11.4004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168  -10.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4702  -10.6970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7603  -10.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6763  -11.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3397  -11.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0874  -11.3793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1677  -10.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5034  -10.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9118  -10.2224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5764  -10.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4940  -11.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1578  -11.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9029  -11.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9802  -10.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3155  -10.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7493  -11.8483    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
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  2  9  1  0
  9 10  1  0
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 16 14  1  0
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 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 24 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4872832

   ---

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: 425.90

Molecular Weight (Monoisotopic): 425.0713

AlogP: 4.01

#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: 1.99

CX LogP: 3.33

CX LogD: 3.33

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.50

Np Likeness Score: -1.65

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