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Mesulergine

AlkaPlorer ID: AK007684

Synonym: None

IUPAC Name: (6aR,9S,10aR)-9-(dimethylsulfamoylamino)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline

Structure

SMILES: CN1C[C@H](C[C@H]2[C@H]1CC3=CN(C4=CC=CC2=C34)C)NS(=O)(=O)N(C)C

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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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Source

Species Genus Family Order Class Phylum Kingdom Domain

Properties Information

Molecule Weight: 362.49900000000014

TPSA？: 57.58

MolLogP？: 1.2867

Number of H-Donors: 1

Number of H-Acceptors: 4

RingCount: 4

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens Aldehyde dehydrogenase 1A1 Potency 35481.3 nM None
Homo sapiens Glutaminase kidney isoform, mitochondrial Potency 22387.2 nM None
Homo sapiens Histone deacetylase 6 Inhibition -34.7 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition -3.37 % 10.6019/CHEMBL4808148
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 31622.8 nM None
Homo sapiens Serotonin 1a (5-HT1a) receptor Kd 158.49 nM 10.1021/jm901096y
Homo sapiens Serotonin 2a (5-HT2a) receptor Ki 19.95 nM 10.1016/S0960-894X(96)00503-3
Homo sapiens Serotonin 2b (5-HT2b) receptor IC50 5.2 nM 10.1016/j.ejmech.2019.04.064
Homo sapiens Serotonin 2b (5-HT2b) receptor Ki 1.995 nM 10.1016/S0960-894X(96)00503-3
Homo sapiens Serotonin 2b (5-HT2b) receptor Ki 2.8 nM 10.1016/j.ejmech.2019.04.064
Homo sapiens Serotonin 2c (5-HT2c) receptor IC50 1.9 nM 10.1021/jm058018d
Homo sapiens Serotonin 2c (5-HT2c) receptor Ki 0.92 nM 10.1021/jm020938y
Homo sapiens Serotonin 2c (5-HT2c) receptor Ki 1.5 nM 10.1021/jm00384a001
Homo sapiens Serotonin 2c (5-HT2c) receptor Ki 1.82 nM 10.1021/jm5003759
Homo sapiens Serotonin 2c (5-HT2c) receptor Ki 1.995 nM 10.1016/S0960-894X(96)00503-3
Homo sapiens Serotonin 6 (5-HT6) receptor Ki 776.0 nM 10.1021/jm5003759
Homo sapiens Serotonin 6 (5-HT6) receptor Ki 776.25 nM 10.1021/jm5003759
Homo sapiens Serotonin 7 (5-HT7) receptor IC50 120.0 nM 10.1021/jm8014553
Homo sapiens Serotonin 7 (5-HT7) receptor IC50 290.0 nM 10.1021/jm500880c
Homo sapiens Serotonin 7 (5-HT7) receptor Kb 11.0 nM 10.1021/jm500880c
Homo sapiens Serotonin 7 (5-HT7) receptor Kbapp 16.0 nM 10.1016/j.ejmech.2014.04.034
Homo sapiens Serotonin 7 (5-HT7) receptor Ki 7.943 nM 10.1021/jm030841r
Plasmodium falciparum Plasmodium falciparum Potency 13459.1 nM None
Rattus norvegicus Serotonin 1 (5-HT1) receptor Ki nan nM 10.1021/jm00384a001
Rattus norvegicus Serotonin 1a (5-HT1a) receptor Ki 300.0 nM 10.1021/jm00384a001
Rattus norvegicus Serotonin 1b (5-HT1b) receptor Ki 13000.0 nM 10.1021/jm00384a001
Rattus norvegicus Serotonin 2 (5-HT2) receptor Ki 2.0 nM 10.1021/jm00384a001
Rattus norvegicus Serotonin 2 (5-HT2) receptor Ki 4.0 nM 10.1021/jm00384a001
Rattus norvegicus Serotonin 2 (5-HT2) receptor Ki nan nM 10.1021/jm00384a001
Rattus norvegicus Serotonin 2c (5-HT2c) receptor Ki 0.37 nM 10.1021/jm020938y
Rattus norvegicus Serotonin 2c (5-HT2c) receptor Ki 0.73 nM 10.1021/jm970645i
Rattus norvegicus Serotonin 2c (5-HT2c) receptor Ki 0.73 nM 10.1021/jm981112s
Rattus norvegicus Serotonin 2c (5-HT2c) receptor Ki 1.585 nM 10.1021/jm990151g
Rattus norvegicus Serotonin 2c (5-HT2c) receptor Ki 1.9 nM 10.1016/j.bmc.2017.09.018
Rattus norvegicus Serotonin 2c (5-HT2c) receptor Ki 1.9 nM 10.1016/j.ejmech.2009.11.023
Rattus norvegicus Serotonin 2c (5-HT2c) receptor Ki 1.9 nM 10.1016/j.ejmech.2011.03.001
Rattus norvegicus Serotonin 2c (5-HT2c) receptor Ki 1.9 nM 10.1016/j.ejmech.2011.11.023
Rattus norvegicus Serotonin 2c (5-HT2c) receptor Ki 1.9 nM 10.1016/j.ejmech.2016.01.021
Rattus norvegicus Serotonin 2c (5-HT2c) receptor Ki 1.9 nM 10.1016/j.ejmech.2016.03.073
Rattus norvegicus Serotonin 2c (5-HT2c) receptor Ki 5.2 nM 10.1021/jm00014a021
Rattus norvegicus Serotonin 3 (5-HT3) receptor IC50 2.13 nM 10.1021/jm970376w
Rattus norvegicus Serotonin 7 (5-HT7) receptor Ki 7.943 nM 10.1016/s0960-894x(00)00166-9
None Unchecked Ac50 17.78 uM None
None Unchecked Ac50 39.81 uM None
None Unchecked AC50 17782.8 nM None
None Unchecked AC50 39810.7 nM None
None Unchecked Ki 8.3 nM 10.1021/np960644d
None Unchecked Potency 40533.4 nM None

Metabolism Information