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Brassinin

AlkaPlorer ID: AK000829

Synonym: Methyl (1H-indol-3-ylmethyl)carbamodithioate 

IUPAC Name: methyl N-(1H-indol-3-ylmethyl)carbamodithioate

Structure

SMILES: CSC(S)=NCC1=CNC2=CC=CC=C12

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InChI: InChI=1S/C11H12N2S2/c1-15-11(14)13-7-8-6-12-10-5-3-2-4-9(8)10/h2-6,12H,7H2,1H3,(H,13,14)

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InChIKey: QYKQWFZDEDFELK-UHFFFAOYSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Brassica oleracea Brassica Brassicaceae Brassicales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 236.36500000000004

TPSA？: 28.15

MolLogP？: 3.316700000000001

Number of H-Donors: 2

Number of H-Acceptors: 2

RingCount: 2

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Electrophorus electricus Acetylcholinesterase Inhibition -0.26 % 10.1016/j.bmc.2012.09.040
Equus caballus Cholinesterase Inhibition -5.64 % 10.1016/j.bmc.2012.09.040
Equus caballus Ferritin light chain Potency 28183.8 nM None
Equus caballus Ferritin light chain Potency 35481.3 nM None
Homo sapiens A-431 Inhibition nan % 10.1016/j.bmcl.2006.09.016
Homo sapiens A549 IC50 100000.0 nM 10.1016/j.bmc.2013.08.020
Homo sapiens CCRF-CEM IC50 90200.0 nM 10.1016/j.bmc.2013.08.020
Homo sapiens DNA-(apurinic or apyrimidinic site) lyase Potency 398.1 nM None
Homo sapiens DNA polymerase kappa Potency 44668.4 nM None
Homo sapiens HeLa IC50 100000.0 nM 10.1016/j.bmc.2013.08.020
Homo sapiens HeLa Inhibition 25.2 % 10.1016/j.bmcl.2006.09.016
Homo sapiens Indoleamine 2,3-dioxygenase Ki 12000.0 nM 10.1016/j.bmc.2010.12.032
Homo sapiens Indoleamine 2,3-dioxygenase Ki 97700.0 nM 10.1016/j.ejmech.2020.113071
Homo sapiens Indoleamine 2,3-dioxygenase Ki 97700.0 nM 10.1021/jm0508888
Homo sapiens Indoleamine 2,3-dioxygenase Ki 98000.0 nM 10.1016/j.bmc.2012.12.028
Homo sapiens Jurkat IC50 100000.0 nM 10.1016/j.bmc.2013.08.020
Homo sapiens K562 IC50 128000.0 nM 10.1016/j.bmcl.2005.01.083
Homo sapiens MCF7 IC50 100000.0 nM 10.1016/j.bmc.2013.08.020
Homo sapiens MCF7 Inhibition 21.5 % 10.1016/j.bmcl.2006.09.016
Homo sapiens MDA-MB-231 IC50 100000.0 nM 10.1016/j.bmc.2013.08.020
Homo sapiens Menin/Histone-lysine N-methyltransferase MLL Potency 10000.0 nM None
Homo sapiens Menin/Histone-lysine N-methyltransferase MLL Potency 35481.3 nM None
Homo sapiens Microtubule-associated protein tau Potency 35481.3 nM None
Plenodomus lingam Plenodomus lingam Activity nan None 10.1016/j.bmc.2007.06.040
Plenodomus lingam Plenodomus lingam Drug metabolism 40.0 % 10.1021/jf302038a
Plenodomus lingam Plenodomus lingam Drug recovery 5.0 % 10.1021/jf302038a
Plenodomus lingam Plenodomus lingam GI 10.0 % 10.1021/jf302038a
Plenodomus lingam Plenodomus lingam GI 21.0 % 10.1021/jf302038a
Plenodomus lingam Plenodomus lingam GI 55.0 % 10.1021/jf302038a
Plenodomus lingam Plenodomus lingam Inhibition 45.0 % 10.1016/j.bmc.2007.06.040
Plenodomus lingam Plenodomus lingam Inhibition 100.0 % 10.1016/j.bmc.2007.06.040
Sclerotinia sclerotiorum Sclerotinia sclerotiorum Inhibition 37.0 % 10.1016/j.bmc.2007.05.072
Sclerotinia sclerotiorum Sclerotinia sclerotiorum Inhibition 100.0 % 10.1016/j.bmc.2007.05.072
Sclerotinia sclerotiorum Sclerotinia sclerotiorum T1/2 9.0 hr 10.1016/j.bmc.2007.05.072
None Unchecked Activity 17.0 % 10.1016/j.bmc.2011.01.011
None Unchecked Activity 38.0 % 10.1016/j.bmc.2011.01.011
None Unchecked Activity 95.0 % 10.1016/j.bmc.2011.01.011
None Unchecked Activity 97.0 % 10.1016/j.bmc.2011.01.011
None Unchecked Activity 100.0 % 10.1016/j.bmc.2011.01.011
None Unchecked Activity 103.0 % 10.1016/j.bmc.2011.01.011
None Unchecked Activity 106.0 % 10.1016/j.bmc.2011.01.011
None Unchecked Activity 108.0 % 10.1016/j.bmc.2011.01.011
None Unchecked Activity 111.0 % 10.1016/j.bmc.2011.01.011
None Unchecked Activity 835.0 mU/mg 10.1016/j.bmc.2007.06.040
None Unchecked Kcat 0.95 /s 10.1016/j.bmc.2011.01.011
None Unchecked Kcat/Km 9896.0 /s/M 10.1016/j.bmc.2011.01.011
None Unchecked Km 96000.0 nM 10.1016/j.bmc.2011.01.011
None Unchecked Ratio 4.0 None 10.1016/j.bmc.2011.01.011

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT014755 C[SAH].S=C(S)NCc1c[nH]c2ccccc12>>CSC(=S)NCc1c[nH]c2ccccc12 RXN-19579