General Information of the Compound
Compound ID
CP0473797
Compound Name
2-[methyl-[(2R)-1-[4-(naphthalen-2-ylmethoxy)phenyl]propan-2-yl]amino]acetic acid
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Structure
Formula
C23H25NO3
Molecular Weight
363.457
Canonical SMILES
C[C@H](Cc1ccc(OCc2ccc3ccccc3c2)cc1)N(C)CC(O)=O
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InChI
InChI=1S/C23H25NO3/c1-17(24(2)15-23(25)26)13-18-8-11-22(12-9-18)27-16-19-7-10-20-5-3-4-6-21(20)14-19/h3-12,14,17H,13,15-16H2,1-2H3,(H,25,26)/t17-/m1/s1
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InChIKey
LOYPOHCKDCBHQV-QGZVFWFLSA-N
Physicochemical Property
logP
4.3662
Rotatable Bonds
8
Heavy Atom Count
27
Polar Areas
49.77
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
27

"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: 117939819
ChEMBL ID
CHEMBL4245184
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: PT01362, Amine oxidase [flavin-containing] B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4 Trichoplusia ni (Cabbage looper)  1
1
IC50 = 14219 nM
   TI
   LI
   LO
   TS