General Information of the Compound
Compound ID
CP0155812
Compound Name
1-(7-aza-bicyclo[2.2.1]heptan-7-yl)-2-(4-(2-(4-(3-(4-acetylpiperazin-1-yl)-2-hydroxypropyl)piperazin-1-yl)ethyl)-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-2-yl)-2-methylpropan-1-one
    Show/Hide
Structure
Formula
C39H56N6O3S
Molecular Weight
688.983
Canonical SMILES
CC(=O)N1CCN(CC(O)CN2CCN(CCc3c([nH]c4sc(cc34)C(C)(C)C(=O)N3C4CCC3CC4)-c3cc(C)cc(C)c3)CC2)CC1
    Show/Hide
InChI
InChI=1S/C39H56N6O3S/c1-26-20-27(2)22-29(21-26)36-33(34-23-35(49-37(34)40-36)39(4,5)38(48)45-30-6-7-31(45)9-8-30)10-11-41-12-14-42(15-13-41)24-32(47)25-43-16-18-44(19-17-43)28(3)46/h20-23,30-32,40,47H,6-19,24-25H2,1-5H3
    Show/Hide
InChIKey
WDDRUCUWAOFJED-UHFFFAOYSA-N
Physicochemical Property
logP
4.62934
Rotatable Bonds
10
Heavy Atom Count
49
Polar Areas
86.36
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 44444647
ChEMBL ID
CHEMBL401352
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 = 331 nM
   TI
   LI
   LO
   TS