Drug Information

Drug General Information
Drug ID
D0G0YT
Former ID
DNC009007
Drug Name
HCGRPalpha
Indication Discovery agent Investigative [529789]
Structure
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2D MOL

3D MOL
Formula
C163H267N51O49S2
Canonical SMILES
CC1C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)N1)C(C)O)<br />CC(=O)O)NC(=O)C(C)N)C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)NC<br />(CC2=CNC=N2)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(C<br />)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)N<br />C(CCCN=C(N)N)C(=O)NC(CO)C(=O)NCC(=O)NCC(=O)NC(C(C)C)C(=<br />O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)<br />N)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(C(C)C)C(=O)N4CCCC4C(=O)N<br />C(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(C(C)C)C(=O)NCC(=O)NC(CO<br />)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CC5=CC=CC=C5)C(=O)N)C(<br />C)O
InChI
1S/C163H267N51O49S2/c1-73(2)52-97(186-116(226)65-179-131(233)82(18)183-139(241)98(53-74(3)4)193-137(239)94(44-35-49-176-162(171)172)188-142(244)101(57-91-62-175-72-182-91)199-159(261)128(88(24)221)213-156(258)123(79(13)14)207-151(253)110-71-265-264-70-109(203-130(232)81(17)166)150(252)198-105(61-119(229)230)147(249)211-125(85(21)218)157(259)185-84(20)133(235)210-126(86(22)219)160(262)204-110)140(242)194-99(54-75(5)6)141(243)202-108(69-217)149(251)190-95(45-36-50-177-163(173)174)138(240)201-106(67-215)134(236)180-63-115(225)178-64-118(228)205-121(77(9)10)155(257)208-122(78(11)12)154(256)191-93(43-32-34-48-165)136(238)196-102(58-112(167)222)144(246)197-103(59-113(168)223)143(245)195-100(56-90-40-29-26-30-41-90)145(247)209-124(80(15)16)161(263)214-51-37-46-111(214)152(254)212-127(87(23)220)158(260)200-104(60-114(169)224)146(248)206-120(76(7)8)153(255)181-66-117(227)187-107(68-216)148(250)189-92(42-31-33-47-164)135(237)184-83(19)132(234)192-96(129(170)231)55-89-38-27-25-28-39-89/h25-30,38-41,62,72-88,92-111,120-128,215-221H,31-37,42-61,63-71,164-166H2,1-24H3,(H2,167,222)(H2,168,223)(H2,169,224)(H2,170,231)(H,175,182)(H,178,225)(H,179,233)(H,180,236)(H,181,255)(H,183,241)(H,184,237)(H,185,259)(H,186,226)(H,187,227)(H,188,244)(H,189,250)(H,190,251)(H,191,256)(H,192,234)(H,193,239)(H,194,242)(H,195,245)(H,196,238)(H,197,246)(H,198,252)(H,199,261)(H,200,260)(H,201,240)(H,202,243)(H,203,232)(H,204,262)(H,205,228)(H,206,248)(H,207,253)(H,208,257)(H,209,247)(H,210,235)(H,211,249)(H,212,254)(H,213,258)(H,229,230)(H4,171,172,176)(H4,173,174,177)/t81-,82+,83+,84-,85+,86+,87-,88-,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105-,106+,107+,108+,109-,110+,111?,120+,121+,122+,123+,124+,125+,126+,127+,128+/m1/s1
InChIKey
JMJJWZFCOWFIBU-NFAXDPBFSA-N
PubChem Compound ID
44308929
Target and Pathway
Target(s) Calcitoningene-related peptide type 1 receptor Target Info Inhibitor [529789]
KEGG Pathway Neuroactive ligand-receptor interaction
Vascular smooth muscle contraction
Reactome G alpha (s) signalling events
Calcitonin-like ligand receptors
WikiPathways GPCRs, Class B Secretin-like
Endothelin Pathways
GPCR ligand binding
GPCR downstream signaling
References
Ref 529789J Med Chem. 2008 Nov 27;51(22):7094-8.cis-4-(Piperazin-1-yl)-5,6,7a,8,9,10,11,11a-octahydrobenzofuro[2,3-h]quinazolin-2-amine (A-987306), a new histamine H4R antagonist that blocks pain responses against carrageenan-induced hyperalgesia.
Ref 529789J Med Chem. 2008 Nov 27;51(22):7094-8.cis-4-(Piperazin-1-yl)-5,6,7a,8,9,10,11,11a-octahydrobenzofuro[2,3-h]quinazolin-2-amine (A-987306), a new histamine H4R antagonist that blocks pain responses against carrageenan-induced hyperalgesia.

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