General Information of the Compound
Compound ID
CP0216415
Compound Name
1-(7-aza-bicyclo[2.2.1]heptan-7-yl)-2-(5-(3,5-dimethylphenyl)-4-((4-(2-oxo-2-(pyrrolidin-1-yl)ethyl)piperazin-1-yl)methyl)-6H-thieno[2,3-b]pyrrol-2-yl)-2-methylpropan-1-one
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Structure
Formula
C35H47N5O2S
Molecular Weight
601.861
Canonical SMILES
Cc1cc(C)cc(c1)-c1[nH]c2sc(cc2c1CN1CCN(CC(=O)N2CCCC2)CC1)C(C)(C)C(=O)N1C2CCC1CC2
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InChI
InChI=1S/C35H47N5O2S/c1-23-17-24(2)19-25(18-23)32-29(21-37-13-15-38(16-14-37)22-31(41)39-11-5-6-12-39)28-20-30(43-33(28)36-32)35(3,4)34(42)40-26-7-8-27(40)10-9-26/h17-20,26-27,36H,5-16,21-22H2,1-4H3
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InChIKey
LZTJIOCSZOVTNG-UHFFFAOYSA-N
Physicochemical Property
logP
5.68424
Rotatable Bonds
7
Heavy Atom Count
43
Polar Areas
62.89
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
43

"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: 44444641
ChEMBL ID
CHEMBL401212
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 = 495 nM
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