Drug Information

Drug General Information
Drug ID
D0I2HH
Former ID
DNC009574
Drug Name
Ac-WVTH[Cit]LAGLLS[Cit]SGGVVRKNFVPTDVGPFAF-NH2
Indication Discovery agent Investigative [529839]
Structure
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2D MOL

3D MOL
Formula
C159H244N44O41
Canonical SMILES
CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CCCNC(=O)N)C(<br />=O)NC(CO)C(=O)NCC(=O)NCC(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O<br />)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NC(CC<br />1=CC=CC=C1)C(=O)NC(C(C)C)C(=O)N2CCCC2C(=O)NC(C(C)O)C(=O<br />)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)NCC(=O)N3CCCC3C(=O)NC(CC<br />4=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(CCCNC(=O)N)NC(=O)C(CC<br />6=CN=CN6)NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)C(CC7=CNC8=C<br />C=CC=C87)NC(=O)C
InChI
1S/C159H244N44O41/c1-79(2)60-104(180-119(211)74-173-131(217)87(17)177-138(224)105(61-80(3)4)186-136(222)100(50-36-56-169-158(165)243)182-142(228)110(67-96-71-167-78-176-96)191-155(241)129(90(20)207)201-153(239)126(85(13)14)197-145(231)109(179-91(21)208)66-95-70-171-98-47-32-31-46-97(95)98)140(226)187-106(62-81(5)6)141(227)194-114(77-205)147(233)183-101(51-37-57-170-159(166)244)137(223)193-113(76-204)133(219)174-72-118(210)172-73-120(212)195-124(83(9)10)152(238)198-125(84(11)12)151(237)184-102(49-35-55-168-157(163)164)134(220)181-99(48-33-34-54-160)135(221)189-111(68-117(161)209)143(229)188-108(65-94-44-29-24-30-45-94)144(230)199-127(86(15)16)156(242)203-59-39-53-116(203)149(235)200-128(89(19)206)154(240)192-112(69-122(214)215)146(232)196-123(82(7)8)150(236)175-75-121(213)202-58-38-52-115(202)148(234)190-107(64-93-42-27-23-28-43-93)139(225)178-88(18)132(218)185-103(130(162)216)63-92-40-25-22-26-41-92/h22-32,40-47,70-71,78-90,99-116,123-129,171,204-207H,33-39,48-69,72-77,160H2,1-21H3,(H2,161,209)(H2,162,216)(H,167,176)(H,172,210)(H,173,217)(H,174,219)(H,175,236)(H,177,224)(H,178,225)(H,179,208)(H,180,211)(H,181,220)(H,182,228)(H,183,233)(H,184,237)(H,185,218)(H,186,222)(H,187,226)(H,188,229)(H,189,221)(H,190,234)(H,191,241)(H,192,240)(H,193,223)(H,194,227)(H,195,212)(H,196,232)(H,197,231)(H,198,238)(H,199,230)(H,200,235)(H,201,239)(H,214,215)(H4,163,164,168)(H3,165,169,243)(H3,166,170,244)/t87-,88-,89+,90+,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,123-,124-,125-,126-,127-,128-,129-/m0/s1
InChIKey
VDLYRUOYUCCKKR-BQWGFPJXSA-N
PubChem Compound ID
44563415
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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