General Information of the Compound
Compound ID
CP0047767
Compound Name
2-(2-benzyl-3-sulfanylpropanamido)acetic acid
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Synonyms
(2-MERCAPTOMETHYL-3-PHENYL-PROPIONYL)-GLYCINE
(S) (2-Mercaptomethyl-3-phenyl-propionylamino)-acetic acid
(S)-THIORPHAN
1zdp
2-[(2S)-2-benzyl-3-sulfanylpropanamido]acetic acid
2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]acetic acid
95909-00-5
AC1N9ZZO
BDBM50024102
CAS-76721-89-6
CHEMBL298827
DB08626
GTPL5278
Glycine, N-[(2S)-2-(mercaptomethyl)-1-oxo-3-phenylpropyl]-
Lopac-T-6031
N-[(2S)-2-benzyl-3-sulfanylpropanoyl]glycine
NCGC00016033-01
NCGC00016933-01
SCHEMBL49662
Thiorphan
UNII-B79L7B5X3Z component LJJ
ZINC3872336
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Structure
Formula
C12H15NO3S
Molecular Weight
253.323
Canonical SMILES
OC(=O)CNC(=O)C(CS)Cc1ccccc1
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InChI
InChI=1S/C12H15NO3S/c14-11(15)7-13-12(16)10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,16)(H,14,15)
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InChIKey
LJJKNPQAGWVLDQ-UHFFFAOYSA-N
CAS
76721-89-6
93783-79-0
Physicochemical Property
logP
0.9759
Rotatable Bonds
6
Heavy Atom Count
17
Polar Areas
66.4
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Complexity
17

"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: 3132
SID: 14774410
ChEMBL ID
CHEMBL10247
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: PT01197, Type-1 angiotensin II receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
Ki > 10000 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Thiorphan )
Drug Name Thiorphan
Target(s)
Neutral endopeptidase (MME)
Inhibitor