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

ID: ALA4865870

PubChem CID: 156155358

Max Phase: Preclinical

Molecular Formula: C21H18ClFN4OS

Molecular Weight: 428.92

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C21H18ClFN4OS/c1-12(2)25-21(28)20-8-14(11-29-20)27-19-9-16(23)18(7-13(19)10-24-27)26-17-6-4-3-5-15(17)22/h3-12,26H,1-2H3,(H,25,28)

Standard InChI Key:  HCSPNAHQHBSATE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   16.1724  -31.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7570  -31.1441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4647  -32.3699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9211  -31.4774    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.4679  -30.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0593  -30.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2600  -30.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3916  -29.4158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5265  -28.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2699  -28.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1859  -29.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8493  -29.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5970  -29.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6773  -28.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.4214  -28.2377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5009  -27.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2447  -27.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3245  -26.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6594  -25.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9126  -26.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8364  -26.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9081  -27.5681    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   20.2606  -29.8716    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.7570  -30.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0493  -29.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4647  -29.9183    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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 27 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4865870

   ---

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: 428.92

Molecular Weight (Monoisotopic): 428.0874

AlogP: 5.76

#Rotatable Bonds: 5

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: ┄

CX Basic pKa: 1.15

CX LogP: 5.03

CX LogD: 5.03

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.42

Np Likeness Score: -1.99

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