General Information of the Compound
Compound ID
CP0454087
Compound Name
(R)-N-((4-(4-ethylbenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)(1H-indol-3-yl)methyl)pyrazine-2-carboxamide
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Structure
Formula
C33H31N7O
Molecular Weight
541.659
Canonical SMILES
CCc1ccc(Cn2c(CCc3ccccc3)nnc2[C@H](NC(=O)c2cnccn2)c2c[nH]c3ccccc23)cc1
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InChI
InChI=1S/C33H31N7O/c1-2-23-12-14-25(15-13-23)22-40-30(17-16-24-8-4-3-5-9-24)38-39-32(40)31(37-33(41)29-21-34-18-19-35-29)27-20-36-28-11-7-6-10-26(27)28/h3-15,18-21,31,36H,2,16-17,22H2,1H3,(H,37,41)/t31-/m1/s1
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InChIKey
ATPOIARGCQPWKS-WJOKGBTCSA-N
Physicochemical Property
logP
5.4647
Rotatable Bonds
10
Heavy Atom Count
41
Polar Areas
101.38
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
41

"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: 44445628
ChEMBL ID
CHEMBL415135
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: PT01155, Growth hormone secretagogue receptor type 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000009 LLC-PK1 Sus scrofa (Pig)  1
1
IC50 = 89 nM
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