General Information of the Compound
Compound ID
CP0392274
Compound Name
methyl (2S)-2-(dibenzylamino)-3-(1H-indol-3-yl)propanoate
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Structure
Formula
C26H26N2O2
Molecular Weight
398.506
Canonical SMILES
COC(=O)[C@H](Cc1c[nH]c2ccccc12)N(Cc1ccccc1)Cc1ccccc1
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InChI
InChI=1S/C26H26N2O2/c1-30-26(29)25(16-22-17-27-24-15-9-8-14-23(22)24)28(18-20-10-4-2-5-11-20)19-21-12-6-3-7-13-21/h2-15,17,25,27H,16,18-19H2,1H3/t25-/m0/s1
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InChIKey
HHVOOJDLCVOLKI-VWLOTQADSA-N
Physicochemical Property
logP
4.9544
Rotatable Bonds
8
Heavy Atom Count
30
Polar Areas
45.33
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
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: 57055437
ChEMBL ID
CHEMBL4295040
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)  2
1
IC50 = 0.2 nM
   TI
   LI
   LO
   TS
2
IC50 = 40 nM
   TI
   LI
   LO
   TS