General Information of the Compound
Compound ID
CP0731528
Compound Name
(3R)-3-(4-(4-fluorophenyl)-1H-imidazol-2-yl)-1-phenyl-1-(trifluoromethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
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Structure
Formula
C27H20F4N4
Molecular Weight
476.477
Canonical SMILES
Fc1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)C(c4ccccc4)(C(F)(F)F)N3)n2)cc1
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InChI
InChI=1S/C27H20F4N4/c28-18-12-10-16(11-13-18)23-15-32-25(34-23)22-14-20-19-8-4-5-9-21(19)33-24(20)26(35-22,27(29,30)31)17-6-2-1-3-7-17/h1-13,15,22,33,35H,14H2,(H,32,34)/t22-,26?/m1/s1
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InChIKey
IRZNSLDQXDKZSP-FPSALIRRSA-N
Physicochemical Property
logP
6.39
Rotatable Bonds
3
Heavy Atom Count
35
Polar Areas
56.5
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
2
Complexity
35

"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: 122179451
ChEMBL ID
CHEMBL3582311
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: 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 = 2.1 nM
   TI
   LI
   LO
   TS
2
IC50 = 13.3 nM
   TI
   LI
   LO
   TS