General Information of the Compound
Compound ID
CP0170068
Compound Name
(R-(R*,S*-(E,E,Z,Z)))-N-(S-(1-(4-Carboxy-1-hydroxybutyl)-2,4,6,9-pentadecatetraenyl)-L-cysteinyl)glycine
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Synonyms
(5S,6R,7E,9E,11Z,14Z)-6-({2-amino-2-[(carboxymethyl)carbamoyl]ethyl}sulfanyl)-5-hydroxyicosa-7,9,11,14-tetraenoic acid
5(S)-Hydroxy-6(R)-S-cysteinylglycinyl-7-trans-9-trans-11-cis-14-cis-eicosatetraenoic Acid
73836-78-9
AC1O5JI4
BML1-E08
CHEMBL1521056
DTXSID6040533
GTPL3353
GTPL3412
LTD
LTD (sub 4)
LTD4
Leukotriene D(sub 4)
S-[(4S,5R,6E,8E,10Z,13Z)-1-Carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]cysteinylglycine
S-[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]cysteinylglycine
SCHEMBL4295683
YEESKJGWJFYOOK-LDDGIIIKSA-N
[3H]-LTD4
[3H]LTD4
leukotriene D4
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Structure
Formula
C25H40N2O6S
Molecular Weight
496.67
Canonical SMILES
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
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InChI
InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1
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InChIKey
YEESKJGWJFYOOK-IJHYULJSSA-N
Physicochemical Property
logP
3.4273
Rotatable Bonds
20
Heavy Atom Count
34
Polar Areas
149.95
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
6
Complexity
34

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 5280878
SID: 16480465
ChEMBL ID
CHEMBL288943
DrugBank ID
DB11858
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01800, Cysteinyl leukotriene receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  2
1
IC50 = 0.7 nM
   TI
   LI
   LO
   TS
2
Ki = 0.29 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 7 nM
2 Ki = 0.6 nM
Clinical Information about the Compound
Drug 1 ( LTD4 )
Drug Name LTD4
Target(s)
Uracil nucleotide/cysteinyl leukotriene receptor (GPR17)
Agonist
Leukotriene CysLT1 receptor (CYSLTR1)
Agonist
Leukotriene CysLT2 receptor (CYSLTR2)
Agonist