4-(5-(2-chlorophenoxy)-1H-indazol-1-yl)-N-methylthiophene-2-carboxamide

ID: ALA4864514

PubChem CID: 156155391

Max Phase: Preclinical

Molecular Formula: C19H14ClN3O2S

Molecular Weight: 383.86

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNC(=O)c1cc(-n2ncc3cc(Oc4ccccc4Cl)ccc32)cs1

Standard InChI:  InChI=1S/C19H14ClN3O2S/c1-21-19(24)18-9-13(11-26-18)23-16-7-6-14(8-12(16)10-22-23)25-17-5-3-2-4-15(17)20/h2-11H,1H3,(H,21,24)

Standard InChI Key:  JAPSMYSZFOTZPZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   28.4449  -23.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1567  -23.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7330  -23.5706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.4449  -24.8046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9095  -23.9081    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   30.4604  -23.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0477  -22.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2443  -22.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3800  -21.8341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.5190  -20.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9682  -21.1265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.2624  -20.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1785  -21.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8459  -22.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5978  -21.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6781  -20.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0097  -20.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4263  -20.6519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.5058  -19.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2537  -19.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3335  -18.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6643  -18.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9175  -18.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8372  -19.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9213  -19.9781    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   27.7330  -22.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 25  1  0
  3 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4864514

   ---

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: 383.86

Molecular Weight (Monoisotopic): 383.0495

AlogP: 4.89

#Rotatable Bonds: 4

Polar Surface Area: 56.15

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.77

CX LogP: 4.17

CX LogD: 4.17

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.55

Np Likeness Score: -1.56

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