Drug Information

Drug General Information
Drug ID
D09WRS
Former ID
DNC009650
Drug Name
Ac-WVTH[Cit]LAGLLSRSGGVVRKNFVPTDVGPFAF-NH2
Indication Discovery agent Investigative [529839]
Structure
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2D MOL

3D MOL
Formula
C159H245N45O40
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(=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/C159H245N45O40/c1-79(2)60-104(181-119(212)74-174-131(218)87(17)178-138(225)105(61-80(3)4)187-136(223)100(51-37-57-171-159(167)244)183-142(229)110(67-96-71-168-78-177-96)192-155(242)129(90(20)208)202-153(240)126(85(13)14)198-145(232)109(180-91(21)209)66-95-70-172-98-47-32-31-46-97(95)98)140(227)188-106(62-81(5)6)141(228)195-114(77-206)147(234)184-101(49-35-55-169-157(163)164)137(224)194-113(76-205)133(220)175-72-118(211)173-73-120(213)196-124(83(9)10)152(239)199-125(84(11)12)151(238)185-102(50-36-56-170-158(165)166)134(221)182-99(48-33-34-54-160)135(222)190-111(68-117(161)210)143(230)189-108(65-94-44-29-24-30-45-94)144(231)200-127(86(15)16)156(243)204-59-39-53-116(204)149(236)201-128(89(19)207)154(241)193-112(69-122(215)216)146(233)197-123(82(7)8)150(237)176-75-121(214)203-58-38-52-115(203)148(235)191-107(64-93-42-27-23-28-43-93)139(226)179-88(18)132(219)186-103(130(162)217)63-92-40-25-22-26-41-92/h22-32,40-47,70-71,78-90,99-116,123-129,172,205-208H,33-39,48-69,72-77,160H2,1-21H3,(H2,161,210)(H2,162,217)(H,168,177)(H,173,211)(H,174,218)(H,175,220)(H,176,237)(H,178,225)(H,179,226)(H,180,209)(H,181,212)(H,182,221)(H,183,229)(H,184,234)(H,185,238)(H,186,219)(H,187,223)(H,188,227)(H,189,230)(H,190,222)(H,191,235)(H,192,242)(H,193,241)(H,194,224)(H,195,228)(H,196,213)(H,197,233)(H,198,232)(H,199,239)(H,200,231)(H,201,236)(H,202,240)(H,215,216)(H4,163,164,169)(H4,165,166,170)(H3,167,171,244)/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
CSCIPTVNDXPCSL-BQWGFPJXSA-N
PubChem Compound ID
44563413
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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