General Information of the Compound
Compound ID
CP0960464
Compound Name
(3S,6S,12aS)-3-Benzyl-6-isobutyl-2,3,12,12a-tetrahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4(6H,7H)-dione
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Structure
Formula
C25H27N3O2
Molecular Weight
401.51
Canonical SMILES
CC(C)C[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@@H](Cc3ccccc3)C(=O)N21
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InChI
InChI=1S/C25H27N3O2/c1-15(2)12-21-23-18(17-10-6-7-11-19(17)26-23)14-22-24(29)27-20(25(30)28(21)22)13-16-8-4-3-5-9-16/h3-11,15,20-22,26H,12-14H2,1-2H3,(H,27,29)/t20-,21-,22-/m0/s1
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InChIKey
MSJBTEJXCBLQIY-FKBYEOEOSA-N
Physicochemical Property
logP
3.7495
Rotatable Bonds
4
Heavy Atom Count
30
Polar Areas
65.2
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
30

"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: 156019511
ChEMBL ID
CHEMBL4645828
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 = 1300 nM
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