General Information of the Compound
Compound ID
CP0014854
Compound Name
3-cyano-N-[(1R,3S)-3-(cyanoamino)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide
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Structure
Formula
C23H17N7O2S
Molecular Weight
455.503
Canonical SMILES
O=S(=O)(N[C@@H]1C[C@H](NC#N)c2cc(ccc12)-c1ncnc2[nH]ccc12)c1cccc(c1)C#N
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InChI
InChI=1S/C23H17N7O2S/c24-11-14-2-1-3-16(8-14)33(31,32)30-21-10-20(27-12-25)19-9-15(4-5-17(19)21)22-18-6-7-26-23(18)29-13-28-22/h1-9,13,20-21,27,30H,10H2,(H,26,28,29)/t20-,21+/m0/s1
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InChIKey
FFUNATYJMMDJPN-LEWJYISDSA-N
Physicochemical Property
logP
3.03166
Rotatable Bonds
5
Heavy Atom Count
33
Polar Areas
147.35
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
33

"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: 145991292
ChEMBL ID
CHEMBL4285555
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: PT00892, Tyrosine-protein kinase JAK3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000752 PBMC iPSC #1 Homo sapiens (Human)  1
1
IC50 = 468 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 14 nM