General Information of the Compound
Compound ID
CP0143092
Compound Name
1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[2-[methyl(methylsulfonyl)amino]ethyl]amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
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Structure
Formula
C33H34F2N6O6S2
Molecular Weight
712.801
Canonical SMILES
CONC(=O)Nc1ccc(cc1)-c1sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c2c1CN(C)CCN(C)S(C)(=O)=O
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InChI
InChI=1S/C33H34F2N6O6S2/c1-38(17-18-39(2)49(4,45)46)19-25-28-30(42)41(23-9-6-5-7-10-23)33(44)40(20-24-26(34)11-8-12-27(24)35)31(28)48-29(25)21-13-15-22(16-14-21)36-32(43)37-47-3/h5-16H,17-20H2,1-4H3,(H2,36,37,43)
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InChIKey
AUWKQEMLKLOMEF-UHFFFAOYSA-N
Physicochemical Property
logP
4.2135
Rotatable Bonds
12
Heavy Atom Count
49
Polar Areas
134.98
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
10
Complexity
49

"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: 53389118
SID: 125316607
ChEMBL ID
CHEMBL1800667
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
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
IC50 = 0.2 nM
   TI
   LI
   LO
   TS
2
IC50 = 0.27 nM
   TI
   LI
   LO
   TS