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Leukotrien E4

AlkaPlorer ID: AK051720

Synonym: None

IUPAC Name: (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid

Structure

SMILES: CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)O)[C@@H](O)CCCC(=O)O

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InChI: InChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b7-6-,10-9-,12-11+,16-13+/t19-,20-,21+/m0/s1

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InChIKey: OTZRAYGBFWZKMX-FRFVZSDQSA-N

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Reference

PubChem CID: 5280879

CAS: 75715-89-8

NPASS: NPC327865

Source

Species Genus Family Order Class Phylum Kingdom Domain
Homo sapiens Homo Hominidae Primates Mammalia Chordata Metazoa Eukaryota

Properties Information

Molecule Weight: 439.6180000000003

TPSA？: 120.85

MolLogP？: 4.3111000000000015

Number of H-Donors: 4

Number of H-Acceptors: 5

RingCount: 0

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens Cysteinyl leukotriene receptor 1 EC50 104.0 nM 10.1021/acs.jmedchem.1c01078
Homo sapiens Cysteinyl leukotriene receptor 2 EC50 293.0 nM 10.1021/acs.jmedchem.1c01078
Homo sapiens DNA-(apurinic or apyrimidinic site) lyase Potency 31622.8 nM None
Homo sapiens Multidrug resistance-associated protein 1 Activity 15.0 pmol/min 10.1021/jm801389m
Homo sapiens Multidrug resistance-associated protein 1 Activity nan None None
Homo sapiens Purinergic receptor P2Y12 EC50 1.3 nM 10.1021/jm900945d
Homo sapiens Solute carrier organic anion transporter family member 1B1 Activity nan None 10.1074/jbc.274.24.17159
Rattus norvegicus Canalicular multispecific organic anion transporter 1 Activity nan None 10.1016/s0021-9258(17)30655-5
Rattus norvegicus Canalicular multispecific organic anion transporter 1 IC50 9830.0 nM 10.1124/mol.59.5.1077
None ADMET Drugexcretion nan None 10.1021/acs.jmedchem.9b01463
None ADMET Stability nan % 10.1021/acs.jmedchem.9b01463

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT004375 CC(=O)[32S].CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)O)[C@@H](O)CCCC(=O)O>>CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SCC(NC(C)=O)C(=O)O)[C@@H](O)CCCC(=O)O None
AKRT004500 CC(=O)[CoA].CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)O)[C@@H](O)CCCC(=O)O>>CCCCC/C=C\C/C=C\C=CC=C[C@@H](SCC(NC(C)=O)C(=O)O)[C@@H](O)CCCC(=O)O MNXR103657
AKRT004501 CC(=O)[CoA].CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)O)[C@@H](O)CCCC(=O)O>>CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SCC(NC(C)=O)C(=O)O)[C@@H](O)CCCC(=O)O enzymemap_32175
AKRT007682 CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O>>CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)O)[C@@H](O)CCCC(=O)O RXN66-337
AKRT007684 CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)O)[C@@H](O)CCCC(=O)O.N[C@@H](CCC(=O)O)C(=O)O>>CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O)[C@@H](O)CCCC(=O)O R05207
AKRT007685 CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)O)[C@@H](O)CCCC(=O)O>>CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)O)[C@@H](O)CCCC(=O)O RXN-23437
AKRT007686 CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)O)[C@@H](O)CCCC(=O)O>>N[C@@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCCCCO)[C@@H](O)CCCC(=O)O)C(=O)O R04256
AKRT007688 CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)O)[C@@H](O)CCCC(=O)O>>CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)O)[C@@H](O)CCCC(=O)O MNXR100135