General Information of the Compound
Compound ID
CP0061904
Compound Name
1-(2,6-Difluoro-benzyl)-5-[(methyl-phenethyl-amino)-methyl]-6-(4-nitro-phenyl)-3-phenyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
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Structure
Formula
C35H28F2N4O4S
Molecular Weight
638.696
Canonical SMILES
CN(CCc1ccccc1)Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(cc1)[N+]([O-])=O
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InChI
InChI=1S/C35H28F2N4O4S/c1-38(20-19-23-9-4-2-5-10-23)21-28-31-33(42)40(25-11-6-3-7-12-25)35(43)39(22-27-29(36)13-8-14-30(27)37)34(31)46-32(28)24-15-17-26(18-16-24)41(44)45/h2-18H,19-22H2,1H3
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InChIKey
OQYQGAZMILYSTF-UHFFFAOYSA-N
Physicochemical Property
logP
6.7901
Rotatable Bonds
10
Heavy Atom Count
46
Polar Areas
90.38
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
8
Complexity
46

"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: 44346398
ChEMBL ID
CHEMBL120260
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
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000053 COS-7 Chlorocebus aethiops (Green monkey)  8
1
IC50 = 1100 nM
   TI
   LI
   LO
   TS
2
IC50 = 1300 nM
   TI
   LI
   LO
   TS
3
IC50 = 1600 nM
   TI
   LI
   LO
   TS
4
IC50 = 1900 nM
   TI
   LI
   LO
   TS
5
IC50 = 3300 nM
   TI
   LI
   LO
   TS
6
IC50 = 5000 nM
   TI
   LI
   LO
   TS
7
IC50 = 7100 nM
   TI
   LI
   LO
   TS
8
IC50 > 10000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 170 nM