General Information of the Compound
Compound ID
CP0043616
Compound Name
N-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
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Synonyms
6L1XP550I6
C27H36N6O3S
CHEMBL1287853
Fedratinib
Fedratinib (SAR302503, TG101348)
SAR 302503
SAR-302503
SAR302503
TG 101348
TG101348
TG101348 (SAR302503)
Tg-101348
UNII-6L1XP550I6
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Structure
Formula
C27H36N6O3S
Molecular Weight
524.691
Canonical SMILES
Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(c1)S(=O)(=O)NC(C)(C)C
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InChI
InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31)
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InChIKey
JOOXLOJCABQBSG-UHFFFAOYSA-N
CAS
936091-26-8
Physicochemical Property
logP
4.82362
Rotatable Bonds
10
Heavy Atom Count
37
Polar Areas
108.48
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
8
Complexity
37

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 16722836
SID: 123055414
ChEMBL ID
CHEMBL1287853
DrugBank ID
DB12500
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01214, Tyrosine-protein kinase JAK2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000131 HEK293-F
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 0.75 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 3 nM
2 IC50 = 6 nM
3 Kd = 1.1 nM
Clinical Information about the Compound
Drug 1 ( Fedratinib )
Drug Name Fedratinib
Company Targen
Indication
Myelofibrosis
Approved
Target(s)
Janus kinase 2 (JAK-2)
 Target Info 
Inhibitor
Drug 2 ( Fedratinib )
Drug Name Fedratinib
Indication
Polycythemia vera
Approved
Coronavirus Disease 2019 (COVID-19)
Investigative
Target(s)
HUMAN janus kinase 2 (JAK-2)
 Target Info 
Inhibitor