General Information of the Compound
Compound ID
CP0347627
Compound Name
1-(7-aza-bicyclo[2.2.1]heptan-7-yl)-2-(5-(3,5-dimethylphenyl)-4-(2-(4-morpholinopiperidin-1-yl)ethyl)-6H-thieno[2,3-b]pyrrol-2-yl)-2-methylpropan-1-one
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Structure
Formula
C35H48N4O2S
Molecular Weight
588.862
Canonical SMILES
Cc1cc(C)cc(c1)-c1[nH]c2sc(cc2c1CCN1CCC(CC1)N1CCOCC1)C(C)(C)C(=O)N1C2CCC1CC2
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InChI
InChI=1S/C35H48N4O2S/c1-23-19-24(2)21-25(20-23)32-29(11-14-37-12-9-26(10-13-37)38-15-17-41-18-16-38)30-22-31(42-33(30)36-32)35(3,4)34(40)39-27-5-6-28(39)8-7-27/h19-22,26-28,36H,5-18H2,1-4H3
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InChIKey
SJGUSHZGMIQWAW-UHFFFAOYSA-N
Physicochemical Property
logP
6.28334
Rotatable Bonds
7
Heavy Atom Count
42
Polar Areas
51.81
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
42

"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: 44444652
ChEMBL ID
CHEMBL251578
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
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 178 nM
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