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

ID: ALA4875476

PubChem CID: 156155324

Max Phase: Preclinical

Molecular Formula: C20H16F2N4O2S

Molecular Weight: 414.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNC(=O)c1cc(-n2ncc3cc(Nc4c(F)cccc4OC)c(F)cc32)cs1

Standard InChI:  InChI=1S/C20H16F2N4O2S/c1-23-20(27)18-7-12(10-29-18)26-16-8-14(22)15(6-11(16)9-24-26)25-19-13(21)4-3-5-17(19)28-2/h3-10,25H,1-2H3,(H,23,27)

Standard InChI Key:  DSFZMDKHAONJTA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   15.0994  -23.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6757  -23.3477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3875  -24.5818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8522  -23.6852    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.4031  -23.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9903  -22.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1869  -22.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3227  -21.6112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4616  -20.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9109  -20.9036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2051  -20.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1211  -21.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7886  -21.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5404  -21.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6208  -20.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9523  -20.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3690  -20.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4485  -19.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1964  -19.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2762  -18.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6070  -17.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8601  -18.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7798  -19.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8639  -19.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2081  -22.0711    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.6757  -22.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0365  -19.4780    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.7815  -20.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 20  2  0
 20 21  1  0
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 22 23  1  0
 23 24  2  0
 24 19  1  0
 20 25  1  0
 15 26  1  0
  3 27  1  0
 24 28  1  0
 25 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4875476

   ---

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: 414.44

Molecular Weight (Monoisotopic): 414.0962

AlogP: 4.48

#Rotatable Bonds: 5

Polar Surface Area: 68.18

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.14

CX LogP: 3.63

CX LogD: 3.63

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.51

Np Likeness Score: -1.61

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