General Information of the Compound
Compound ID
CP0963376
Compound Name
(5R,11aS)-5-Isobutyl-2-(4-methoxybenzyl)-5,6,11,11a-tetrahydro-1H-imidazo[1',5':1,6]pyrido[3,4-b]indole-1,3(2H)-dione
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Structure
Formula
C25H27N3O3
Molecular Weight
417.509
Canonical SMILES
COc1ccc(CN2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)[C@@H](CC(C)C)N3C2=O)cc1
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InChI
InChI=1S/C25H27N3O3/c1-15(2)12-21-23-19(18-6-4-5-7-20(18)26-23)13-22-24(29)27(25(30)28(21)22)14-16-8-10-17(31-3)11-9-16/h4-11,15,21-22,26H,12-14H2,1-3H3/t21-,22+/m1/s1
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InChIKey
IAZBBHYVQSVMAS-YADHBBJMSA-N
Physicochemical Property
logP
4.6528
Rotatable Bonds
5
Heavy Atom Count
31
Polar Areas
65.64
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
31

"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: 156015702
ChEMBL ID
CHEMBL4640958
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: PT05529, Transient receptor potential cation channel subfamily M member 8
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 2800 nM
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