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NIM811

AlkaPlorer ID: AK514392

Synonym: None

IUPAC Name: (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-24-[(2S)-butan-2-yl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

Structure

SMILES: C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(O)=N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H]([C@@H](C)CC)C(O)=N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(O)=N[C@@H](C)C(O)=N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C

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InChI: InChI=1S/C62H111N11O12/c1-25-28-29-40(15)52(75)51-56(79)65-43(27-3)58(81)67(18)33-47(74)71(22)50(39(14)26-2)55(78)66-48(37(10)11)61(84)68(19)44(30-34(4)5)54(77)63-41(16)53(76)64-42(17)57(80)69(20)45(31-35(6)7)59(82)70(21)46(32-36(8)9)60(83)72(23)49(38(12)13)62(85)73(51)24/h25,28,34-46,48-52,75H,26-27,29-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b28-25+/t39-,40+,41-,42+,43-,44-,45-,46-,48-,49-,50-,51-,52+/m0/s1

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InChIKey: RPJPZDVUUKWPGT-FOIHOXPVSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain

Properties Information

Molecule Weight: 1202.634999999999

TPSA？: 292.76

MolLogP？: 6.630200000000022

Number of H-Donors: 5

Number of H-Acceptors: 12

RingCount: 1

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Hepacivirus hominis Hepatitis C virus EC50 84.0 nM 10.1128/aac.01236-09
Hepacivirus hominis Hepatitis C virus EC50 97.0 nM 10.1021/jm500862r
Hepacivirus hominis Hepatitis C virus EC50 120.0 nM 10.1128/aac.01236-09
Hepacivirus hominis Hepatitis C virus EC50 170.0 nM 10.1128/aac.01236-09
Hepacivirus hominis Hepatitis C virus EC50 210.0 nM 10.1021/jm500862r
Hepacivirus hominis Hepatitis C virus EC50 217.0 nM 10.1021/jm500862r
Hepacivirus hominis Hepatitis C virus EC50 230.0 nM 10.1128/aac.01236-09
Hepacivirus hominis Hepatitis C virus EC50 830.0 nM 10.1128/aac.01236-09
Hepacivirus hominis Hepatitis C virus EC50 940.0 nM 10.1128/aac.01236-09
Hepacivirus hominis Hepatitis C virus EC50 1140.0 nM 10.1128/aac.01236-09
Hepacivirus hominis Hepatitis C virus EC50 1500.0 nM 10.1128/aac.01236-09
Hepacivirus hominis Hepatitis C virus EC50 3500.0 nM 10.1128/aac.01236-09
Hepacivirus hominis Hepatitis C virus FC 1.0 None 10.1128/aac.01236-09
Hepacivirus hominis Hepatitis C virus FC 2.8 None 10.1021/jm500223x
Hepacivirus hominis Hepatitis C virus FC 17.9 None 10.1128/aac.01236-09
Homo sapiens Cyclophilin A Kd 7.5 nM 10.1021/jm500862r
Homo sapiens Cyclophilin A Ki 2.11 nM 10.1128/aac.01324-07
Homo sapiens Cyclophilin B Kd 7.4 nM 10.1021/jm500862r
Homo sapiens Jurkat Inhibition nan % 10.1128/aac.01324-07
Homo sapiens MT4 Activity nan None 10.1128/aac.01324-07
Homo sapiens MT4 CC50 13000.0 nM 10.1021/jm500862r
Homo sapiens PBMC Activity nan None 10.1128/aac.01324-07
Homo sapiens PBMC IC50 2400.0 nM 10.1021/jm500862r
Homo sapiens Peptidyl-prolyl cis-trans isomerase F, mitochondrial Kd 4.2 nM 10.1021/jm500862r
Human immunodeficiency virus 1 Human immunodeficiency virus 1 EC50 47.0 nM 10.1016/j.bmcl.2013.05.101
Human immunodeficiency virus 1 Human immunodeficiency virus 1 IC50 310.0 nM 10.1128/aac.01324-07
Human immunodeficiency virus 1 Human immunodeficiency virus 1 IC50 470.0 nM 10.1128/aac.01324-07
Human immunodeficiency virus 1 Human immunodeficiency virus 1 IC50 500.0 nM 10.1128/aac.01324-07
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 19952.62 nM 10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 20000.0 nM 10.6019/CHEMBL4651402

Metabolism Information