General Information of the Compound
Compound ID
CP0474637
Compound Name
(2S)-2-amino-4-[bis[[2-[(3-methylphenyl)methoxy]phenyl]methyl]amino]butanoic acid
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Structure
Formula
C34H38N2O4
Molecular Weight
538.688
Canonical SMILES
Cc1cccc(COc2ccccc2CN(CC[C@H](N)C(O)=O)Cc2ccccc2OCc2cccc(C)c2)c1
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InChI
InChI=1S/C34H38N2O4/c1-25-9-7-11-27(19-25)23-39-32-15-5-3-13-29(32)21-36(18-17-31(35)34(37)38)22-30-14-4-6-16-33(30)40-24-28-12-8-10-26(2)20-28/h3-16,19-20,31H,17-18,21-24,35H2,1-2H3,(H,37,38)/t31-/m0/s1
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InChIKey
YGKNVAAMULVFNN-HKBQPEDESA-N
Physicochemical Property
logP
6.26564
Rotatable Bonds
14
Heavy Atom Count
40
Polar Areas
85.02
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
40

"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: 127035871
ChEMBL ID
CHEMBL3754053
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: PT00623, Amino acid transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000049 C6 Rattus norvegicus (Rat)  1
1
IC50 = 9000 nM
   TI
   LI
   LO
   TS
Protein ID: PT03927, Neutral amino acid transporter B(0)
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 9600 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 9600 nM