Drug Information

Drug General Information
Drug ID
D06JYM
Former ID
DNC009652
Drug Name
Ac-WVTHQLAGLLSQSGGVVRKNFVPTDVGPFAF-NH2
Indication Discovery agent Investigative [529839]
Structure
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2D MOL

3D MOL
Formula
C157H238N42O41
Canonical SMILES
CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O<br />)NC(CO)C(=O)NCC(=O)NCC(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)N<br />C(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NC(CC1=<br />CC=CC=C1)C(=O)NC(C(C)C)C(=O)N2CCCC2C(=O)NC(C(C)O)C(=O)N<br />C(CC(=O)O)C(=O)NC(C(C)C)C(=O)NCC(=O)N3CCCC3C(=O)NC(CC4=<br />CC=CC=C4)C(=O)NC(C)C(=O)NC(CC5=CC=CC=C5)C(=O)N)NC(=O)CN<br />C(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)N)NC(=O)C(CC6=CN<br />=CN6)NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)C(CC7=CNC8=CC=CC<br />=C87)NC(=O)C
InChI
1S/C157H238N42O41/c1-77(2)58-102(176-119(209)72-169-131(215)85(17)173-138(222)103(59-78(3)4)182-136(220)99(50-52-115(159)205)178-142(226)108(65-94-69-165-76-172-94)187-155(239)129(88(20)203)197-153(237)126(83(13)14)193-145(229)107(175-89(21)204)64-93-68-167-96-45-32-31-44-95(93)96)140(224)183-104(60-79(5)6)141(225)190-112(75-201)147(231)179-100(51-53-116(160)206)137(221)189-111(74-200)133(217)170-70-118(208)168-71-120(210)191-124(81(9)10)152(236)194-125(82(11)12)151(235)180-98(47-35-55-166-157(163)164)134(218)177-97(46-33-34-54-158)135(219)185-109(66-117(161)207)143(227)184-106(63-92-42-29-24-30-43-92)144(228)195-127(84(15)16)156(240)199-57-37-49-114(199)149(233)196-128(87(19)202)154(238)188-110(67-122(212)213)146(230)192-123(80(7)8)150(234)171-73-121(211)198-56-36-48-113(198)148(232)186-105(62-91-40-27-23-28-41-91)139(223)174-86(18)132(216)181-101(130(162)214)61-90-38-25-22-26-39-90/h22-32,38-45,68-69,76-88,97-114,123-129,167,200-203H,33-37,46-67,70-75,158H2,1-21H3,(H2,159,205)(H2,160,206)(H2,161,207)(H2,162,214)(H,165,172)(H,168,208)(H,169,215)(H,170,217)(H,171,234)(H,173,222)(H,174,223)(H,175,204)(H,176,209)(H,177,218)(H,178,226)(H,179,231)(H,180,235)(H,181,216)(H,182,220)(H,183,224)(H,184,227)(H,185,219)(H,186,232)(H,187,239)(H,188,238)(H,189,221)(H,190,225)(H,191,210)(H,192,230)(H,193,229)(H,194,236)(H,195,228)(H,196,233)(H,197,237)(H,212,213)(H4,163,164,166)/t85-,86-,87+,88+,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,123-,124-,125-,126-,127-,128-,129-/m0/s1
InChIKey
NNTUVPALHRZTKJ-BHNOSDEFSA-N
PubChem Compound ID
44563416
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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