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

ID: ALA4874573

PubChem CID: 156155399

Max Phase: Preclinical

Molecular Formula: C19H13ClF2N4OS

Molecular Weight: 418.86

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNC(=O)c1cc(-n2ncc3cc(Nc4c(F)cccc4Cl)c(F)cc32)cs1

Standard InChI:  InChI=1S/C19H13ClF2N4OS/c1-23-19(27)17-6-11(9-28-17)26-16-7-14(22)15(5-10(16)8-24-26)25-18-12(20)3-2-4-13(18)21/h2-9,25H,1H3,(H,23,27)

Standard InChI Key:  QJBMKTXSJOENPI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    2.2761  -23.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8524  -23.3849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5642  -24.6189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0289  -23.7223    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5798  -23.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1670  -22.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636  -22.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994  -21.6483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383  -20.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0876  -20.9407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3818  -20.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2978  -21.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9653  -21.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7171  -21.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7975  -20.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1290  -20.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5457  -20.4662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6252  -19.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3731  -19.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4529  -18.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7837  -18.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368  -18.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9565  -19.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0406  -19.7924    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3848  -22.1083    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8524  -22.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2132  -19.5151    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 24 19  1  0
 20 25  1  0
 15 26  1  0
  3 27  1  0
 24 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4874573

   ---

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: 418.86

Molecular Weight (Monoisotopic): 418.0467

AlogP: 5.12

#Rotatable Bonds: 4

Polar Surface Area: 58.95

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 14.00

CX Basic pKa: 1.14

CX LogP: 4.39

CX LogD: 4.39

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.48

Np Likeness Score: -1.91

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