Drug Information

Drug General Information
Drug ID
D0I2PK
Former ID
DNC009649
Drug Name
Ac-VTHRLAGLLSRSGGVVRKNFVPTDVGPFAF-NH2
Indication Discovery agent Investigative [529839]
Structure
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2D MOL

3D MOL
Formula
C148H236N44O38
Canonical SMILES
CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CCCNC(=N)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(=N)N)NC(=O)C(CC<br />6=CN=CN6)NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)C
InChI
1S/C148H236N44O38/c1-73(2)56-95(170-109(200)68-163-121(206)81(17)167-128(213)96(57-74(3)4)176-126(211)91(45-33-51-159-146(152)153)172-132(217)100(62-89-65-158-72-166-89)181-144(229)119(84(20)196)190-141(226)114(77(9)10)169-85(21)197)130(215)177-97(58-75(5)6)131(216)184-104(71-194)136(221)173-92(46-34-52-160-147(154)155)127(212)183-103(70-193)123(208)164-66-108(199)162-67-110(201)185-115(78(11)12)142(227)187-116(79(13)14)140(225)174-93(47-35-53-161-148(156)157)124(209)171-90(44-31-32-50-149)125(210)179-101(63-107(150)198)133(218)178-99(61-88-42-29-24-30-43-88)134(219)188-117(80(15)16)145(230)192-55-37-49-106(192)138(223)189-118(83(19)195)143(228)182-102(64-112(203)204)135(220)186-113(76(7)8)139(224)165-69-111(202)191-54-36-48-105(191)137(222)180-98(60-87-40-27-23-28-41-87)129(214)168-82(18)122(207)175-94(120(151)205)59-86-38-25-22-26-39-86/h22-30,38-43,65,72-84,90-106,113-119,193-196H,31-37,44-64,66-71,149H2,1-21H3,(H2,150,198)(H2,151,205)(H,158,166)(H,162,199)(H,163,206)(H,164,208)(H,165,224)(H,167,213)(H,168,214)(H,169,197)(H,170,200)(H,171,209)(H,172,217)(H,173,221)(H,174,225)(H,175,207)(H,176,211)(H,177,215)(H,178,218)(H,179,210)(H,180,222)(H,181,229)(H,182,228)(H,183,212)(H,184,216)(H,185,201)(H,186,220)(H,187,227)(H,188,219)(H,189,223)(H,190,226)(H,203,204)(H4,152,153,159)(H4,154,155,160)(H4,156,157,161)/t81-,82-,83+,84+,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,113-,114-,115-,116-,117-,118-,119-/m0/s1
InChIKey
KPPNHHWOHREFKE-POKONUJPSA-N
PubChem Compound ID
44563411
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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