General Information of the Compound
Compound ID
CP0071568
Compound Name
5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydropyrid[4,3-b]indol-1-one;hydrochloride
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Synonyms
1H-Pyrido(4,3-b)indol-1-one, 2,3,4,5-tetrahydro-5-methyl-2((5-methyl-1H-imidazol-4-yl)methyl)-, monohydrochloride
1H-Pyrido(4,3-b)indol-1-one, 2,3,4,5-tetrahydro-5-methyl-2-((5-methyl-1H-imidazol-4-yl)methyl)-, monohydrochloride
1H-Pyrido[4,3-b]indol-1-one, 2,3,4,5-tetrahydro-5-methyl-2-[(4-methyl-1H-imidazol-5-yl)methyl]-, hydrochloride (1:1)
1H-Pyrido[4,3-b]indol-1-one, 2,3,4,5-tetrahydro-5-methyl-2-[(5-methyl-1H-imidazol
1H-Pyrido[4,3-b]indol-1-one, 2,3,4,5-tetrahydro-5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-(9CI)
2,3,4,5-Tetrahydro-5-methyl-2-((5-methyl-1H-imidazol-4-yl)methyl)-1H-pyrido(4,3-b)indol-1-one
2,3,4,5-Tetrahydro-5-methyl-2-((5-methylimidazol-4-yl)methyl)-1H-pyrido(4,3-b)indol-1-one monohydrochloride
2,3,4,5-tetrahydro-5-methyl-2-((5-methylimidazol-4-yl)methyl)-1H-pyridol(4,3-b)indol-1-one monohydrochloride
2,3,4,5-tetrahydro-5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1H-pyrido[4,3-b]indol-1-one, monohydrochloride
5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one
5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one hydrochloride
5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydropyrido[4,3-b]indol-1-one
5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydropyrido[4,3-b]indol-1-one hydrochloride
ALOSETRON HYDROCHLORIDE
Alosetron
Alosetron (INN)
Alosetron HCl
Alosetron [INN:BAN]
Alosetron hydrochloride (USAN)
Alosetron hydrochloride [USAN]
Alosetron monohydrochloride
GR 68755
GR 68755X
GR 68755c
GR-68755C
GR68755
Lotronex
Lotronex (TN)
Lotrpnex
Lotrpnex (TN)
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Structure
Formula
C17H18N4O
Molecular Weight
294.358
Canonical SMILES
Cc1nc[nH]c1CN1CCc2c(C1=O)c1ccccc1n2C
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InChI
InChI=1S/C17H18N4O/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2/h3-6,10H,7-9H2,1-2H3,(H,18,19)
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InChIKey
JSWZEAMFRNKZNL-UHFFFAOYSA-N
CAS
122852-42-0
Physicochemical Property
logP
2.40832
Rotatable Bonds
2
Heavy Atom Count
22
Polar Areas
53.92
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
22

"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: 2099
SID: 14922649
ChEMBL ID
CHEMBL1110
DrugBank ID
DB00969
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: PT01002, Cytochrome P450 1A2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4
 Cell Line Info 
Trichoplusia ni (Cabbage looper)  1
1
IC50 = 604.7 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 < 10000 nM
Protein ID: PT00897, Potassium voltage-gated channel subfamily H member 2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 2300 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
IC50 = 3235.94 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 3200 nM
2 IC50 = 3235.94 nM
Clinical Information about the Compound
Drug 1 ( Alosetron )
Drug Name Alosetron
Company Prometheus Laboratories Inc
Indication
Irritable bowel syndrome
Approved
Target(s)
5-HT 3A receptor (HTR3A)
 Target Info 
Antagonist