General Information of the Compound
Compound ID
CP0149717
Compound Name
2-{2-(3,5-Dimethyl-phenyl)-3-[(S)-1-methyl-2-(4-pyridin-4-yl-butylamino)-ethyl]-1H-indol-5-yl}-1-(dodecahydro-carbazol-9-yl)-2-methyl-propan-1-one
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Structure
Formula
C44H58N4O
Molecular Weight
658.975
Canonical SMILES
C[C@H](CNCCCCc1ccncc1)c1c([nH]c2ccc(cc12)C(C)(C)C(=O)N1C2CCCCC2C2CCCCC12)-c1cc(C)cc(C)c1
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InChI
InChI=1S/C44H58N4O/c1-29-24-30(2)26-33(25-29)42-41(31(3)28-46-21-11-10-12-32-19-22-45-23-20-32)37-27-34(17-18-38(37)47-42)44(4,5)43(49)48-39-15-8-6-13-35(39)36-14-7-9-16-40(36)48/h17-20,22-27,31,35-36,39-40,46-47H,6-16,21,28H2,1-5H3/t31-,35?,36?,39?,40?/m1/s1
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InChIKey
BKSRWLOPOUNWJY-AMMNUJJISA-N
Physicochemical Property
logP
9.80014
Rotatable Bonds
11
Heavy Atom Count
49
Polar Areas
61.02
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
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).

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PubChem ID
CID: 44321458
ChEMBL ID
CHEMBL313004
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 = 31 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 21 nM