Drug Information

Drug General Information
Drug ID
D0H6YL
Former ID
DNC005774
Drug Name
(LTB4-(Csa)4)2-Glu-H Conjugate
Indication Discovery agent Investigative [527773]
Structure
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2D MOL

3D MOL
Formula
C109H159N23O44S8
Canonical SMILES
CC(C)(CCCCOC1=CC(=CC(=N1)C2=CC=CC=C2)C3=CC=CC=C3)C4=NN=<br />NN4CCCCC(=O)NCCCOCCOCCOCCCNC(=O)C(CS(=O)(=O)O)NC(=O)C(C<br />S(=O)(=O)O)NC(=O)C(CS(=O)(=O)O)NC(=O)C(CS(=O)(=O)O)NC(=<br />O)CCC(C(=O)NC(CS(=O)(=O)O)C(=O)NC(CS(=O)(=O)O)C(=O)NC(C<br />S(=O)(=O)O)C(=O)NC(CS(=O)(=O)O)C(=O)NCCCOCCOCCOCCCNC(=O<br />)CCCCN5C(=NN=N5)C(C)(C)CCCCOC6=CC(=CC(=N6)C7=CC=CC=C7)C<br />8=CC=CC=C8)N
InChI
1S/C109H159N23O44S8/c1-108(2,41-19-23-53-175-95-65-79(75-29-9-5-10-30-75)63-82(116-95)77-33-13-7-14-34-77)106-125-127-129-131(106)47-21-17-37-92(133)111-43-25-49-169-55-59-173-61-57-171-51-27-45-113-98(137)84(67-177(145,146)147)119-102(141)88(71-181(157,158)159)123-104(143)90(73-183(163,164)165)121-100(139)86(69-179(151,152)153)115-94(135)40-39-81(110)97(136)118-87(70-180(154,155)156)101(140)122-91(74-184(166,167)168)105(144)124-89(72-182(160,161)162)103(142)120-85(68-178(148,149)150)99(138)114-46-28-52-172-58-62-174-60-56-170-50-26-44-112-93(134)38-18-22-48-132-107(126-128-130-132)109(3,4)42-20-24-54-176-96-66-80(76-31-11-6-12-32-76)64-83(117-96)78-35-15-8-16-36-78/h5-16,29-36,63-66,81,84-91H,17-28,37-62,67-74,110H2,1-4H3,(H,111,133)(H,112,134)(H,113,137)(H,114,138)(H,115,135)(H,118,136)(H,119,141)(H,120,142)(H,121,139)(H,122,140)(H,123,143)(H,124,144)(H,145,146,147)(H,148,149,150)(H,151,152,153)(H,154,155,156)(H,157,158,159)(H,160,161,162)(H,163,164,165)(H,166,167,168)/t81-,84-,85-,86-,87-,88-,89-,90-,91-/m0/s1
InChIKey
LBTVXEXIIAMTIW-WSJKXOGOSA-N
PubChem Compound ID
44403368
Target and Pathway
Target(s) Leukotriene B4 receptor 1 Target Info Inhibitor [527773]
KEGG Pathway Neuroactive ligand-receptor interaction
NetPath Pathway IL4 Signaling Pathway
Reactome Leukotriene receptors
G alpha (q) signalling events
WikiPathways Nucleotide GPCRs
GPCRs, Class A Rhodopsin-like
Gastrin-CREB signalling pathway via PKC and MAPK
Spinal Cord Injury
GPCR ligand binding
GPCR downstream signaling
References
Ref 527773J Med Chem. 2005 Oct 6;48(20):6442-53.Synthesis of leukotriene B4 antagonists labeled with In-111 or Tc-99m to image infectious and inflammatory foci.
Ref 527773J Med Chem. 2005 Oct 6;48(20):6442-53.Synthesis of leukotriene B4 antagonists labeled with In-111 or Tc-99m to image infectious and inflammatory foci.

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