General Information of the Compound
| Compound ID |
CP0031743
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| Compound Name |
1H-imidazo[4,5-c]pyridine derivative
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| Synonyms |
3-(1,6-Dimethyl-8alpha-ergolinyl)-1,1-dimethylsulfamid
64795-35-3
AC1L2AKM
AC1Q6V4R
Biomol-NT_000077
C18H26N4O2S
CAS-64795-35-3
CHEBI:73378
CHEMBL12314
CQ 32085
CU-32085
DSSTox_CID_26324
DSSTox_GSID_46324
DSSTox_RID_81540
GTPL206
MESULERGINE
Mesulergina
Mesulergina [INN-Spanish]
Mesulergine
Mesulergine [INN]
Mesulerginum
Mesulerginum [INN-Latin]
N'-(1,6-Dimethylergolin-8alpha-yl)-N,N-dimethylsulfamide
N'-[(8alpha)-1,6-dimethylergolin-8-yl]-N,N-dimethylsulfuric diamide
NCGC00163168-01
SML95FK06I
UNII-SML95FK06I
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| Structure |
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| Formula |
C18H26N4O2S
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| Molecular Weight |
362.499
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| Canonical SMILES |
CN(C)S(=O)(=O)N[C@H]1C[C@H]2[C@@H](Cc3cn(C)c4cccc2c34)N(C)C1
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| InChI |
InChI=1S/C18H26N4O2S/c1-20(2)25(23,24)19-13-9-15-14-6-5-7-16-18(14)12(10-21(16)3)8-17(15)22(4)11-13/h5-7,10,13,15,17,19H,8-9,11H2,1-4H3/t13-,15+,17+/m0/s1
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| InChIKey |
JLVHTNZNKOSCNB-YSVLISHTSA-N
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| Physicochemical Property |
"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). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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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 |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00825, 5-hydroxytryptamine receptor 2A
Protein ID: PT01019, 5-hydroxytryptamine receptor 2B
Protein ID: PT01480, 5-hydroxytryptamine receptor 2C
Protein ID: PT00939, 5-hydroxytryptamine receptor 2C
Protein ID: PT00941, 5-hydroxytryptamine receptor 7
Clinical Information about the Compound