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

ID: ALA4867426

PubChem CID: 156155319

Max Phase: Preclinical

Molecular Formula: C23H20ClFN4O2S

Molecular Weight: 470.96

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NC1CCOCC1)c1cc(-n2ncc3cc(Nc4ccccc4Cl)c(F)cc32)cs1

Standard InChI:  InChI=1S/C23H20ClFN4O2S/c24-17-3-1-2-4-19(17)28-20-9-14-12-26-29(21(14)11-18(20)25)16-10-22(32-13-16)23(30)27-15-5-7-31-8-6-15/h1-4,9-13,15,28H,5-8H2,(H,27,30)

Standard InChI Key:  MLEMAYBWCXSCBM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   15.8216  -21.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3979  -21.6102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1098  -22.8442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9092  -20.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0449  -19.8736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   19.5021  -17.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5862  -18.0176    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.9304  -20.3336    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.3979  -20.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1128  -20.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1147  -19.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4047  -19.1492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6911  -19.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6874  -20.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 27  1  0
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 30 31  1  0
 31 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4867426

   ---

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: 470.96

Molecular Weight (Monoisotopic): 470.0980

AlogP: 5.53

#Rotatable Bonds: 5

Polar Surface Area: 68.18

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.15

CX LogP: 4.21

CX LogD: 4.21

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.40

Np Likeness Score: -1.75

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