General Information of the Compound
Compound ID
CP0673513
Compound Name
Ethyl 2-((1S,3R)-3-(4-(4-fluorophenyl)-1H-imidazol-2-yl)-1-(1-methyl-1H-pyrazol-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)isonicotinate
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Structure
Formula
C32H28FN7O2
Molecular Weight
561.621
Canonical SMILES
CCOC(=O)c1ccnc([C@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)c1
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InChI
InChI=1S/C32H28FN7O2/c1-3-42-31(41)20-12-13-34-28(14-20)32(21-16-36-40(2)18-21)29-24(23-6-4-5-7-25(23)37-29)15-26(39-32)30-35-17-27(38-30)19-8-10-22(33)11-9-19/h4-14,16-18,26,37,39H,3,15H2,1-2H3,(H,35,38)/t26-,32+/m1/s1
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InChIKey
XUEDXKOJFFAPRP-DICHSLLOSA-N
Physicochemical Property
logP
5.1812
Rotatable Bonds
6
Heavy Atom Count
42
Polar Areas
113.51
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
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: 118710525
ChEMBL ID
CHEMBL3323074
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: PT04719, Somatostatin receptor type 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
IC50 = 0.36 nM
   TI
   LI
   LO
   TS
2
IC50 = 0.41 nM
   TI
   LI
   LO
   TS
Protein ID: PT01693, Somatostatin receptor type 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
IC50 = 0.64 nM
   TI
   LI
   LO
   TS
2
IC50 = 0.78 nM
   TI
   LI
   LO
   TS