General Information of the Compound
Compound ID
CP0543517
Compound Name
methyl (2S)-2-(dibenzylamino)-3-(4-nitrophenyl)propanoate
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Structure
Formula
C24H24N2O4
Molecular Weight
404.466
Canonical SMILES
COC(=O)[C@H](Cc1ccc(cc1)[N+]([O-])=O)N(Cc1ccccc1)Cc1ccccc1
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InChI
InChI=1S/C24H24N2O4/c1-30-24(27)23(16-19-12-14-22(15-13-19)26(28)29)25(17-20-8-4-2-5-9-20)18-21-10-6-3-7-11-21/h2-15,23H,16-18H2,1H3/t23-/m0/s1
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InChIKey
RTPQLMKGNUUQCC-QHCPKHFHSA-N
Physicochemical Property
logP
4.3813
Rotatable Bonds
9
Heavy Atom Count
30
Polar Areas
72.68
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
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: 168289591
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 = 60 nM
   TI
   LI
   LO
   TS
2
IC50 = 110 nM
   TI
   LI
   LO
   TS