(R)-4-(5-((2-chlorophenyl)amino)-1H-indazol-1-yl)-N-(1-isopropylpyrrolidin-3-yl)thiophene-2-carboxamide

ID: ALA4869300

PubChem CID: 156155383

Max Phase: Preclinical

Molecular Formula: C25H26ClN5OS

Molecular Weight: 480.04

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)N1CC[C@@H](NC(=O)c2cc(-n3ncc4cc(Nc5ccccc5Cl)ccc43)cs2)C1

Standard InChI:  InChI=1S/C25H26ClN5OS/c1-16(2)30-10-9-19(14-30)29-25(32)24-12-20(15-33-24)31-23-8-7-18(11-17(23)13-27-31)28-22-6-4-3-5-21(22)26/h3-8,11-13,15-16,19,28H,9-10,14H2,1-2H3,(H,29,32)/t19-/m1/s1

Standard InChI Key:  WXTIZLXTOMJFTP-LJQANCHMSA-N

Molfile:  

 
     RDKit          2D

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   14.7034  -14.7837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4111  -16.0095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3380  -13.0554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   19.7828  -10.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8545  -11.2077    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.3635  -13.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1110  -12.7041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2589  -11.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 27  1  0
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 31 32  1  0
 31 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4869300

   ---

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: 480.04

Molecular Weight (Monoisotopic): 479.1547

AlogP: 5.70

#Rotatable Bonds: 6

Polar Surface Area: 62.19

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: 8.08

CX LogP: 4.85

CX LogD: 4.09

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.37

Np Likeness Score: -2.09

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