General Information of the Compound
Compound ID
CP0039874
Compound Name
3-[(Benzyl-methyl-amino)-methyl]-7-(2,6-difluoro-benzyl)-2-(4-isobutyrylamino-phenyl)-4-oxo-4,7-dihydro-thieno[2,3-b]pyridine-5-carboxylic acid isopropyl ester; hydrochloride
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Synonyms
192887-28-8
199119-18-1
7-[(2,6-Difluorophenyl)methyl]-4,7-dihydro-2-[4-[(2-methyl-1-oxopropyl)amino]phenyl]-3-[[methyl(phenylmethyl)amino]methyl]-4-oxo-thieno[2,3-b]pyridine-5-carboxylic acid 1-methylethyl ester
AKOS024457145
BDBM50067485
CHEBI:93085
CHEMBL544440
CHEMBL71917
CTK8E7257
DTXSID90432134
F1KLT23O3A
GTPL1184
HMS3269M21
Isopropyl 3-(N-benzyl-N-methylaminomethyl)-7-(2,6-difluorobenzyl)-4,7-dihydro-2-(4-i
MolPort-023-276-465
NCGC00167759-01
SCHEMBL7497514
T 98475
T-98475
UNII-F1KLT23O3A
ZINC4424097
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Structure
Formula
C37H37F2N3O4S
Molecular Weight
657.783
Canonical SMILES
CC(C)OC(=O)c1cn(Cc2c(F)cccc2F)c2sc(c(CN(C)Cc3ccccc3)c2c1=O)-c1ccc(NC(=O)C(C)C)cc1
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InChI
InChI=1S/C37H37F2N3O4S/c1-22(2)35(44)40-26-16-14-25(15-17-26)34-28(19-41(5)18-24-10-7-6-8-11-24)32-33(43)29(37(45)46-23(3)4)21-42(36(32)47-34)20-27-30(38)12-9-13-31(27)39/h6-17,21-23H,18-20H2,1-5H3,(H,40,44)
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InChIKey
RANJJVIMTOIWIN-UHFFFAOYSA-N
Physicochemical Property
logP
7.8482
Rotatable Bonds
11
Heavy Atom Count
47
Polar Areas
80.64
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
47

"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: 9874838
ChEMBL ID
CHEMBL71917
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: PT01836, Gonadotropin-releasing hormone receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  4
1
IC50 = 0.2 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 0.6 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
IC50 = 2 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
4
Ki = 0.2 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000025 HEK-293T
 Cell Line Info 
Homo sapiens (Human)  2
1
IC50 = 5.012 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Ki = 0.1 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 0.2 nM
2 IC50 = 4 nM
3 IC50 = 60 nM
4 Ki = 0.2 nM
Clinical Information about the Compound
Drug 1 ( T-98475 )
Drug Name T-98475
Target(s)
Gonadotropin-releasing hormone receptor (GNRHR)
 Target Info 
Inhibitor