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name Structure Reference Source Properties Activities Metabolism

None

AlkaPlorer ID: AK324651

Synonym: None

IUPAC Name: 3-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

Structure

SMILES: C[C@@H](N=C(O)C1=CC(C(O)=N[C@@H](CC2=CC=CC=C2)[C@H](O)CNC2CC2)=CC(N(C)S(C)(=O)=O)=C1)C1=CC=CC=C1

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InChI: InChI=1S/C31H38N4O5S/c1-21(23-12-8-5-9-13-23)33-30(37)24-17-25(19-27(18-24)35(2)41(3,39)40)31(38)34-28(16-22-10-6-4-7-11-22)29(36)20-32-26-14-15-26/h4-13,17-19,21,26,28-29,32,36H,14-16,20H2,1-3H3,(H,33,37)(H,34,38)/t21-,28+,29-/m1/s1

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InChIKey: VPNIQGRFZCTBEZ-SPTGULJVSA-N

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Reference

PubChem CID: 5287532

CAS: 797035-11-1

NPASS: NPC488399

Source

Species Genus Family Order Class Phylum Kingdom Domain
Boletinus asiaticus Boletinus Gyrodontaceae Boletales Agaricomycetes Basidiomycota Fungi Eukaryota

Properties Information

Molecule Weight: 578.7350000000002

TPSA？: 134.82

MolLogP？: 4.177000000000003

Number of H-Donors: 4

Number of H-Acceptors: 6

RingCount: 4

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Cricetulus griseus CHO Activity nan None 10.1016/j.bmcl.2011.12.034
Electrophorus electricus Acetylcholinesterase IC50 nan None 10.1016/j.ejmech.2016.09.078
Electrophorus electricus Acetylcholinesterase IC50 nan None 10.1016/j.ejmech.2019.111916
Electrophorus electricus Acetylcholinesterase IC50 nan None 10.1016/j.ejmech.2021.113397
Equus caballus Cholinesterase IC50 14.6 nM 10.1016/j.bmcl.2018.07.019
Equus caballus Cholinesterase IC50 nan None 10.1016/j.ejmech.2016.09.078
Equus caballus Cholinesterase IC50 nan None 10.1016/j.ejmech.2019.111916
Equus caballus Cholinesterase IC50 nan None 10.1016/j.ejmech.2021.113397
Homo sapiens Acetylcholinesterase IC50 nan None 10.1016/j.bmcl.2018.07.019
Homo sapiens Amyloid-beta A4 protein IC50 100000.0 nM 10.1021/acs.jnatprod.0c01329
Homo sapiens Beta-secretase 1 EC50 43.0 nM 10.1016/j.bmcl.2011.12.034
Homo sapiens Beta-secretase 1 IC50 10.0 nM 10.1016/j.ejmech.2011.12.016
Homo sapiens Beta-secretase 1 IC50 15.0 nM 10.1016/j.bmcl.2008.01.056
Homo sapiens Beta-secretase 1 IC50 15.0 nM 10.1016/j.bmcl.2008.10.096
Homo sapiens Beta-secretase 1 IC50 15.0 nM 10.1016/j.bmcl.2011.05.007
Homo sapiens Beta-secretase 1 IC50 15.0 nM 10.1016/j.bmcl.2011.12.034
Homo sapiens Beta-secretase 1 IC50 15.0 nM 10.1016/j.ejmech.2010.02.046
Homo sapiens Beta-secretase 1 IC50 15.0 nM 10.1021/acs.jnatprod.0c01329
Homo sapiens Beta-secretase 1 IC50 15.0 nM 10.1021/acs.jnatprod.8b01092
Homo sapiens Beta-secretase 1 IC50 15.0 nM 10.1021/np100203x
Homo sapiens Beta-secretase 1 IC50 19.9 nM 10.1016/j.bmcl.2011.12.034
Homo sapiens Beta-secretase 1 IC50 20.0 nM 10.1016/j.bmcl.2015.05.002
Homo sapiens Beta-secretase 1 IC50 22.6 nM 10.1021/acs.jmedchem.8b00011
Homo sapiens Beta-secretase 1 IC50 25.4 nM 10.1016/j.bmc.2015.03.034
Homo sapiens Beta-secretase 1 IC50 25.9 nM 10.1021/acs.jmedchem.8b00011
Homo sapiens Beta-secretase 1 IC50 29.0 nM 10.1016/j.bmcl.2008.10.096
Homo sapiens Beta-secretase 1 IC50 29.0 nM 10.1016/j.bmcl.2011.12.034
Homo sapiens Beta-secretase 1 IC50 29.0 nM 10.1016/j.ejmech.2010.02.046
Homo sapiens Beta-secretase 1 IC50 45.0 nM 10.1016/j.bmcl.2011.12.034
Homo sapiens Beta-secretase 1 IC50 46.0 nM 10.1016/j.ejmech.2016.09.078
Homo sapiens Beta-secretase 1 IC50 46.0 nM 10.1016/j.ejmech.2019.111916
Homo sapiens Beta-secretase 1 IC50 46.0 nM 10.1016/j.ejmech.2021.113397
Homo sapiens Beta-secretase 1 IC50 78.0 nM 10.1021/jm061338s
Homo sapiens Beta-secretase 1 IC50 160.0 nM 10.1016/j.bmc.2016.04.062
Homo sapiens Beta-secretase 1 IC50 250.0 nM 10.1016/j.ejmech.2010.02.046
Homo sapiens Beta-secretase 1 IC50 250.0 nM 10.1021/jm301630s
Homo sapiens Beta-secretase 1 IC50 15000.0 nM 10.1016/j.bmc.2010.03.043
Homo sapiens Beta-secretase 1 Inhibition 4.42 % 10.1016/j.bmcl.2011.12.034
Homo sapiens Beta-secretase 1 Inhibition 6.34 % 10.1016/j.bmcl.2011.12.034
Homo sapiens Beta-secretase 1 Inhibition 7.16 % 10.1016/j.bmcl.2011.12.034
Homo sapiens Beta-secretase 1 Inhibition 31.39 % 10.1016/j.bmcl.2011.12.034
Homo sapiens Beta-secretase 1 Inhibition 48.89 % 10.1016/j.bmcl.2011.12.034
Homo sapiens Beta-secretase 1 Inhibition 80.0 % 10.1016/j.bmcl.2015.11.086
Homo sapiens Beta-secretase 1 Inhibition 80.0 % 10.1016/j.ejmech.2011.12.016
Homo sapiens Beta-secretase 1 Inhibition nan % 10.1016/j.bmcl.2011.05.007
Homo sapiens Beta-secretase 1 Inhibition nan % 10.1016/j.bmcl.2011.12.034
Homo sapiens Beta-secretase 1 Inhibition nan % 10.1021/jm301630s
Homo sapiens Beta-secretase 1 Ki 233.0 nM 10.1021/jm061338s
Homo sapiens Beta-secretase 1 RFU -5.73 None 10.1016/j.bmcl.2011.12.034
Homo sapiens Beta-secretase 1 RFU -5.18 None 10.1016/j.bmcl.2011.12.034
Homo sapiens Beta-secretase 1 RFU -0.17 None 10.1016/j.bmcl.2011.12.034
Homo sapiens Beta-secretase 1 RFU -0.03 None 10.1016/j.bmcl.2011.12.034
Homo sapiens Beta-secretase 1 RFU 0.11 None 10.1016/j.bmcl.2011.12.034
Homo sapiens Beta-secretase 1 RFU 1.49 None 10.1016/j.bmcl.2011.12.034
Homo sapiens Beta-secretase 1 RFU 1.7 None 10.1016/j.bmcl.2011.12.034
Homo sapiens Beta-secretase 1 RFU 6.25 None 10.1016/j.bmcl.2011.12.034
Homo sapiens Beta-secretase 1 RFU 6.6 None 10.1016/j.bmcl.2011.12.034
Homo sapiens Beta-secretase 1 RFU 7.16 None 10.1016/j.bmcl.2011.12.034
Homo sapiens Beta-secretase 1 RFU 10.0 None 10.1016/j.bmcl.2011.12.034
Homo sapiens Beta-secretase 1 RFU 30.29 None 10.1016/j.bmcl.2011.12.034
Homo sapiens Beta-secretase 1 RFU 58.77 None 10.1016/j.bmcl.2011.12.034
Homo sapiens Beta-secretase 1 RFU 66.54 None 10.1016/j.bmcl.2011.12.034
Homo sapiens Beta-secretase 1 RFU 76.98 None 10.1016/j.bmcl.2011.12.034
Homo sapiens Beta-secretase 1 RFU 81.53 None 10.1016/j.bmcl.2011.12.034
Homo sapiens Beta-secretase 1 RFU 94.46 None 10.1016/j.bmcl.2011.12.034
Homo sapiens Beta-secretase 1 RFU 95.65 None 10.1016/j.bmcl.2011.12.034
Homo sapiens Beta-secretase 1 RFU 96.51 None 10.1016/j.bmcl.2011.12.034
Homo sapiens Beta-secretase 1 RFU 97.42 None 10.1016/j.bmcl.2011.12.034
Homo sapiens Beta secretase 2 IC50 132.0 nM 10.1016/j.bmcl.2008.10.096
Homo sapiens Beta secretase 2 Ki 240.0 nM 10.1021/jm061338s
Homo sapiens Butyrylcholinesterase IC50 nan None 10.1016/j.ejmech.2021.113397
Homo sapiens Cathepsin D IC50 7620.0 nM 10.1016/j.bmc.2013.08.016
Homo sapiens Cathepsin D Ki 448.0 nM 10.1021/jm061338s
Homo sapiens Renin IC50 50000.0 nM 10.1016/j.bmc.2013.08.016
Mus musculus Beta-secretase 1 Inhibition nan % 10.1016/j.bmcl.2015.11.085
Mus musculus N2a Activity nan None 10.1016/j.bmcl.2015.11.085
Mus musculus N2a IC50 360.0 nM 10.1021/jm0602864
Mus musculus N2a IC50 nan None 10.1021/jm0602864
None Unchecked IC50 15.0 nM 10.1016/j.bmcl.2008.04.011
None Unchecked Selectivity ratio 1.0 None 10.1021/jm061338s
None Unchecked Selectivity ratio 2.0 None 10.1021/jm061338s

Metabolism Information