Drug Information

Drug General Information
Drug ID
D02YXI
Former ID
DNC009653
Drug Name
Ac-WVTH[hArg]LAGLLS[hArg]SGGVVRKNFVPTDVGPFAF-NH2
Indication Discovery agent Investigative [529839]
Structure
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2D MOL

3D MOL
Formula
C161H250N46O39
Canonical SMILES
CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CCCCNC(=N)N)C<br />(=O)NC(CO)C(=O)NCC(=O)NCC(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=<br />O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NC(C<br />C1=CC=CC=C1)C(=O)NC(C(C)C)C(=O)N2CCCC2C(=O)NC(C(C)O)C(=<br />O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)NCC(=O)N3CCCC3C(=O)NC(C<br />C4=CC=CC=C4)C(=O)NC(C)C(=O)NC(CC5=CC=CC=C5)C(=O)N)NC(=O<br />)CNC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CCCCNC(=N)N)NC(=O)C(<br />CC6=CN=CN6)NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)C(CC7=CNC8<br />=CC=CC=C87)NC(=O)C
InChI
1S/C161H250N46O39/c1-81(2)62-106(184-121(215)76-177-133(221)89(17)181-140(228)107(63-82(3)4)190-137(225)102(51-34-37-57-172-159(165)166)186-144(232)112(69-98-73-171-80-180-98)195-157(245)131(92(20)211)205-155(243)128(87(13)14)201-147(235)111(183-93(21)212)68-97-72-175-100-49-32-31-48-99(97)100)142(230)191-108(64-83(5)6)143(231)198-116(79-209)149(237)187-103(52-35-38-58-173-160(167)168)139(227)197-115(78-208)135(223)178-74-120(214)176-75-122(216)199-126(85(9)10)154(242)202-127(86(11)12)153(241)188-104(53-39-59-174-161(169)170)136(224)185-101(50-33-36-56-162)138(226)193-113(70-119(163)213)145(233)192-110(67-96-46-29-24-30-47-96)146(234)203-129(88(15)16)158(246)207-61-41-55-118(207)151(239)204-130(91(19)210)156(244)196-114(71-124(218)219)148(236)200-125(84(7)8)152(240)179-77-123(217)206-60-40-54-117(206)150(238)194-109(66-95-44-27-23-28-45-95)141(229)182-90(18)134(222)189-105(132(164)220)65-94-42-25-22-26-43-94/h22-32,42-49,72-73,80-92,101-118,125-131,175,208-211H,33-41,50-71,74-79,162H2,1-21H3,(H2,163,213)(H2,164,220)(H,171,180)(H,176,214)(H,177,221)(H,178,223)(H,179,240)(H,181,228)(H,182,229)(H,183,212)(H,184,215)(H,185,224)(H,186,232)(H,187,237)(H,188,241)(H,189,222)(H,190,225)(H,191,230)(H,192,233)(H,193,226)(H,194,238)(H,195,245)(H,196,244)(H,197,227)(H,198,231)(H,199,216)(H,200,236)(H,201,235)(H,202,242)(H,203,234)(H,204,239)(H,205,243)(H,218,219)(H4,165,166,172)(H4,167,168,173)(H4,169,170,174)/t89-,90-,91+,92+,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,125-,126-,127-,128-,129-,130-,131-/m0/s1
InChIKey
DJNZEIOMSBZSIW-DTFUFJKDSA-N
PubChem Compound ID
44563417
Target and Pathway
Target(s) Calcitonin gene-related peptide 1 Target Info Inhibitor [529839]
Reactome G alpha (s) signalling events
Calcitonin-like ligand receptors
WikiPathways Myometrial Relaxation and Contraction Pathways
Endothelin Pathways
GPCR ligand binding
GPCR downstream signaling
References
Ref 529839J Med Chem. 2008 Dec 25;51(24):7889-97.Identification of potent, selective, and metabolically stable peptide antagonists to the calcitonin gene-related peptide (CGRP) receptor.
Ref 529839J Med Chem. 2008 Dec 25;51(24):7889-97.Identification of potent, selective, and metabolically stable peptide antagonists to the calcitonin gene-related peptide (CGRP) receptor.

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