1-methyl-L-tryptophan   

GtoPdb Ligand ID: 8225

Synonyms: 1-L-MT | 1-LMT
Compound class: Synthetic organic
Comment: 1-methyl-L-tryptophan was identified as an inhibitor of indoleamine 2,3-dioxygenase 1 (IDO1) in the 1990s, but it has a very low potency [1-2].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 68.25
Molecular weight 218.11
XLogP -0.97
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)C(Cc1cn(c2c1cccc2)C)N
Isomeric SMILES OC(=O)[C@H](Cc1cn(c2c1cccc2)C)N
InChI InChI=1S/C12H14N2O2/c1-14-7-8(6-10(13)12(15)16)9-4-2-3-5-11(9)14/h2-5,7,10H,6,13H2,1H3,(H,15,16)/t10-/m0/s1
InChI Key ZADWXFSZEAPBJS-JTQLQIEISA-N
Classification
Compound class Synthetic organic
IUPAC Name
(2S)-2-amino-3-(1-methylindol-3-yl)propanoic acid
Synonyms
1-L-MT | 1-LMT
Database Links
CAS Registry No. 21339-55-9
ChEMBL Ligand CHEMBL504816
GtoPdb PubChem SID 249565905
PubChem CID 676159
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