General Information of the Compound
Compound ID
CP0548245
Compound Name
2-[[(2S)-1-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]propan-2-yl]-methylamino]acetic acid
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Structure
Formula
C20H20Cl2N2O3
Molecular Weight
407.297
Canonical SMILES
CN(CC(O)=O)[C@H](CC#N)Cc1ccc(OCc2ccc(Cl)c(Cl)c2)cc1
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InChI
InChI=1S/C20H20Cl2N2O3/c1-24(12-20(25)26)16(8-9-23)10-14-2-5-17(6-3-14)27-13-15-4-7-18(21)19(22)11-15/h2-7,11,16H,8,10,12-13H2,1H3,(H,25,26)/t16-/m1/s1
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InChIKey
UJGMOTOYDFIXLW-MRXNPFEDSA-N
Physicochemical Property
logP
4.41358
Rotatable Bonds
9
Heavy Atom Count
27
Polar Areas
73.56
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
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: 117939777
ChEMBL ID
CHEMBL4246570
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 = 206 nM
   TI
   LI
   LO
   TS