4-(5-((2-chlorophenyl)amino)-6-fluoro-1H-indazol-1-yl)-N-methylthiophene-2-carboxamide

ID: ALA4874134

PubChem CID: 156155311

Max Phase: Preclinical

Molecular Formula: C19H14ClFN4OS

Molecular Weight: 400.87

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNC(=O)c1cc(-n2ncc3cc(Nc4ccccc4Cl)c(F)cc32)cs1

Standard InChI:  InChI=1S/C19H14ClFN4OS/c1-22-19(26)18-7-12(10-27-18)25-17-8-14(21)16(6-11(17)9-23-25)24-15-5-3-2-4-13(15)20/h2-10,24H,1H3,(H,22,26)

Standard InChI Key:  XMMMCYBZGARUKP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   30.7190   -6.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4308   -6.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0071   -6.2156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.7190   -7.4496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.1836   -6.5531    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   32.7345   -5.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3218   -5.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5184   -5.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6541   -4.4791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.7931   -3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2423   -3.7715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.5365   -3.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4526   -4.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1200   -4.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8719   -4.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9522   -3.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2838   -3.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7004   -3.2969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.7799   -2.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5279   -2.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6076   -1.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9384   -0.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1916   -1.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1113   -2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1954   -2.6231    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   35.5396   -4.9390    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.0071   -5.3943    0.0000 C   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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  2  2  0
  7  9  1  0
  9 13  1  0
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 10 11  2  0
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 12 13  2  0
 13 14  1  0
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 15 16  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
 15 26  1  0
  3 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4874134

   ---

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: 400.87

Molecular Weight (Monoisotopic): 400.0561

AlogP: 4.98

#Rotatable Bonds: 4

Polar Surface Area: 58.95

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.15

CX LogP: 4.25

CX LogD: 4.25

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.51

Np Likeness Score: -1.92

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