General Information of the Compound
Compound ID
CP0923332
Compound Name
(R,E)-N-(2-(1-(5-(2-(1H-Indol-3-yl)ethyl)-4-(4-methoxybenzyl)-4H-1,2,4-triazol-3-yl)-2-(1H-Indol-3-yl)ethylamino)-2-oxoethyl)-2-cyano-3-(4-methoxyphenyl)acrylamide
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Formula
C43H40N8O4
Molecular Weight
732.845
Canonical SMILES
COc1ccc(/C=C(\C#N)C(=O)NCC(=O)N[C@H](Cc2c[nH]c3ccccc23)c2nnc(CCc3c[nH]c4ccccc34)n2Cc2ccc(OC)cc2)cc1
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InChI
InChI=1S/C43H40N8O4/c1-54-33-16-11-28(12-17-33)21-31(23-44)43(53)47-26-41(52)48-39(22-32-25-46-38-10-6-4-8-36(32)38)42-50-49-40(51(42)27-29-13-18-34(55-2)19-14-29)20-15-30-24-45-37-9-5-3-7-35(30)37/h3-14,16-19,21,24-25,39,45-46H,15,20,22,26-27H2,1-2H3,(H,47,53)(H,48,52)/b31-21+/t39-/m1/s1
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InChIKey
PRKNMNYIQWEIJB-AUJIMEPESA-N
Physicochemical Property
logP
6.21478
Rotatable Bonds
15
Heavy Atom Count
55
Polar Areas
162.74
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
8
Complexity
55

"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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ChEMBL ID
CHEMBL4753046
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
CL000006 HEK293 Homo sapiens (Human)  2
1
EC50 = 25 nM
   TI
   LI
   LO
   TS
2
Ki = 1.4 nM
   TI
   LI
   LO
   TS