General Information of the Compound
Compound ID
CP0026518
Compound Name
2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7-dimethyl-8-(3-methylbutyl)-5,6,7,8-tetrahydropteridin-6-one
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Synonyms
2-((3,5-difluoro-4-hydroxyphenyl)amino)-8-isopentyl-5,7-dimethyl-7,8-dihydropteridin-6(5H)-one
2-(3,5-difluoro-4-hydroxyanilino)-5,7-dimethyl-8-(3-methylbutyl)-7H-pteridin-6-one
2-(3,5-difluoro-4-hydroxyphenylamino)-8-isopentyl-5,7-dimethyl-7,8-dihydropteridin-6(5H)-one
501437-28-1
BCP01977
BCPP000343
BDBM25017
BI-D 1870
BI-D1870
BID1870
C19H23F2N5O2
CHEMBL573107
CTK8I8998
DTXSID40648506
EX-A2471
GTPL8038
HMS3244C11
HMS3244C12
HMS3244D11
HMS3651D17
MolPort-008-266-821
NSC747342
SCHEMBL13881333
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Structure
Formula
C19H23F2N5O2
Molecular Weight
391.422
Canonical SMILES
CC(C)CCN1C(C)C(=O)N(C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12
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InChI
InChI=1S/C19H23F2N5O2/c1-10(2)5-6-26-11(3)18(28)25(4)15-9-22-19(24-17(15)26)23-12-7-13(20)16(27)14(21)8-12/h7-11,27H,5-6H2,1-4H3,(H,22,23,24)
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InChIKey
DTEKTGDVSARYDS-UHFFFAOYSA-N
Physicochemical Property
logP
3.4214
Rotatable Bonds
5
Heavy Atom Count
28
Polar Areas
81.59
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
28

"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: 25023738
SID: 58088277
ChEMBL ID
CHEMBL573107
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
CL000023 BTI-Tn-5B1-4
 Cell Line Info 
Trichoplusia ni (Cabbage looper)  1
1
Kd = 620 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000013 Sf9
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  1
1
Kd = 2000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( BI-D1870 )
Drug Name BI-D1870
Indication
Chronic lymphocytic leukaemia
Preclinical
Target(s)
Ribosomal protein S6 kinase alpha-2 (RSK2)
 Target Info 
Inhibitor
Ribosomal protein S6 kinase alpha-1 (RSK1)
 Target Info 
Inhibitor
Ribosomal protein S6 kinase alpha-3 (RSK3)
 Target Info 
Inhibitor
Ribosomal protein S6 kinase alpha-6 (RSK6)
 Target Info 
Inhibitor