beta-carboline   

GtoPdb Ligand ID: 8222

Synonyms: carbazoline | norharmane
Compound class: Synthetic organic
Comment: β-carboline is a harmane type compound which acts as an inhibitor of indoleamine 2,3-dioxygenase 1 (IDO1) [2].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 0
Topological polar surface area 28.68
Molecular weight 168.07
XLogP 2.28
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES c1ccc2c(c1)[nH]c1c2ccnc1
Isomeric SMILES c1ccc2c(c1)[nH]c1c2ccnc1
InChI InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H
InChI Key AIFRHYZBTHREPW-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
9H-Pyrido[3,4-B]indole
Synonyms
carbazoline | norharmane
Database Links
CAS Registry No. 244-63-3
ChEBI CHEBI:109895
ChEMBL Ligand CHEMBL275224
GtoPdb PubChem SID 249565902
PubChem CID 64961
RCSB PDB Ligand NRH
Search Google for chemical match using the InChIKey AIFRHYZBTHREPW-UHFFFAOYSA-N
Search Google for chemicals with the same backbone AIFRHYZBTHREPW
Search UniChem for chemical match using the InChIKey AIFRHYZBTHREPW-UHFFFAOYSA-N
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Wikipedia Beta-Carboline