General Information of the Compound
Compound ID
CP0213240
Compound Name
(S)-1-(2-aza-bicyclo[2.2.2]octan-2-yl)-2-(2-(3,5-dimethylphenyl)-3-(1-(2-(pyridin-4-yl)ethylamino)propan-2-yl)-1H-indol-5-yl)-2-methylpropan-1-one
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Synonyms
IN 3
IN-3
analogue 24 [PMID: 11551758]
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Structure
Formula
C37H46N4O
Molecular Weight
562.802
Canonical SMILES
C[C@H](CNCCc1ccncc1)c1c([nH]c2ccc(cc12)C(C)(C)C(=O)N1CC2CCC1CC2)-c1cc(C)cc(C)c1
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InChI
InChI=1S/C37H46N4O/c1-24-18-25(2)20-29(19-24)35-34(26(3)22-39-17-14-27-12-15-38-16-13-27)32-21-30(8-11-33(32)40-35)37(4,5)36(42)41-23-28-6-9-31(41)10-7-28/h8,11-13,15-16,18-21,26,28,31,39-40H,6-7,9-10,14,17,22-23H2,1-5H3/t26-,28?,31?/m1/s1
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InChIKey
GGVFLXSCFPVLMS-WPCLDFDBSA-N
Physicochemical Property
logP
7.46114
Rotatable Bonds
9
Heavy Atom Count
42
Polar Areas
61.02
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
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: 10231401
SID: 15232392
ChEMBL ID
CHEMBL314260
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 = 7.2 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 0.6 nM
Clinical Information about the Compound
Drug 1 ( IN-3 )
Drug Name IN-3
Target(s)
Gonadotropin-releasing hormone receptor (GNRHR)
Antagonist