General Information of the Compound
Compound ID
CP0048956
Compound Name
(2S)-2-amino-3-(sulfooxy)propanoic acid
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Structure
Formula
C3H7NO6S
Molecular Weight
185.157
Canonical SMILES
N[C@@H](COS(O)(=O)=O)C(O)=O
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InChI
InChI=1S/C3H7NO6S/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
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InChIKey
LFZGUGJDVUUGLK-REOHCLBHSA-N
CAS
626-69-7
Physicochemical Property
logP
-1.7823
Rotatable Bonds
4
Heavy Atom Count
11
Polar Areas
126.92
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
11

"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: 44277954
SID: 15195238
ChEMBL ID
CHEMBL28885
DrugBank ID
DB03497
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: PT04012, Excitatory amino acid transporter 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 100000 nM
   TI
   LI
   LO
   TS
Protein ID: PT03879, Excitatory amino acid transporter 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 100000 nM
   TI
   LI
   LO
   TS