General Information of the Compound
Compound ID
CP0190899
Compound Name
2-{2-(3,5-Dimethyl-phenyl)-3-[2-(4-pyridin-3-yl-butylamino)-ethyl]-1H-indol-5-yl}-N,N-diisobutyl-isobutyramide
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Structure
Formula
C39H54N4O
Molecular Weight
594.888
Canonical SMILES
CC(C)CN(CC(C)C)C(=O)C(C)(C)c1ccc2[nH]c(c(CCNCCCCc3cccnc3)c2c1)-c1cc(C)cc(C)c1
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InChI
InChI=1S/C39H54N4O/c1-27(2)25-43(26-28(3)4)38(44)39(7,8)33-14-15-36-35(23-33)34(37(42-36)32-21-29(5)20-30(6)22-32)16-19-40-17-10-9-12-31-13-11-18-41-24-31/h11,13-15,18,20-24,27-28,40,42H,9-10,12,16-17,19,25-26H2,1-8H3
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InChIKey
MLPMAZIIWKKUHO-UHFFFAOYSA-N
Physicochemical Property
logP
8.41994
Rotatable Bonds
15
Heavy Atom Count
44
Polar Areas
61.02
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
44

"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: 44293488
ChEMBL ID
CHEMBL298366
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 = 22 nM
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