General Information of the Compound
Compound ID
CP0464345
Compound Name
N-[4-[5-benzoyl-3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxothieno[2,3-b]pyridin-2-yl]phenyl]-2-methylpropanamide
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Structure
Formula
C40H35F2N3O3S
Molecular Weight
675.801
Canonical SMILES
CC(C)C(=O)Nc1ccc(cc1)-c1sc2n(Cc3c(F)cccc3F)cc(C(=O)c3ccccc3)c(=O)c2c1CN(C)Cc1ccccc1
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InChI
InChI=1S/C40H35F2N3O3S/c1-25(2)39(48)43-29-19-17-28(18-20-29)38-31(22-44(3)21-26-11-6-4-7-12-26)35-37(47)32(36(46)27-13-8-5-9-14-27)24-45(40(35)49-38)23-30-33(41)15-10-16-34(30)42/h4-20,24-25H,21-23H2,1-3H3,(H,43,48)
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InChIKey
PKHQDJJYFJGXHT-UHFFFAOYSA-N
Physicochemical Property
logP
8.514
Rotatable Bonds
11
Heavy Atom Count
49
Polar Areas
71.41
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
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: 11700433
ChEMBL ID
CHEMBL208812
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)  1
1
IC50 = 0.1 nM
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