Drug Information

Drug General Information
Drug ID
D0KA9Y
Former ID
DNC007361
Drug Name
[Ncy(methyl)10]acyline
Indication Discovery agent Investigative [528769]
Structure
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2D MOL

3D MOL
Formula
C80H102ClN15O14S
Canonical SMILES
CC(C)CC(C(=O)NC(CCCCNC(C)C)C(=O)N1CCCC1C(=O)NC(C(=O)N)S<br />C)NC(=O)C(CC2=CC=C(C=C2)NC(=O)C)NC(=O)C(CC3=CC=C(C=C3)N<br />C(=O)C)NC(=O)C(CO)NC(=O)C(CC4=CN=CC=C4)NC(=O)C(CC5=CC=C<br />(C=C5)Cl)NC(=O)C(CC6=CC7=CC=CC=C7C=C6)NC(=O)C
InChI
1S/C80H102ClN15O14S/c1-46(2)37-62(71(102)88-61(18-11-12-35-84-47(3)4)80(110)96-36-14-19-69(96)78(109)95-79(111-8)70(82)101)89-73(104)65(40-52-23-30-59(31-24-52)85-48(5)98)91-75(106)66(41-53-25-32-60(33-26-53)86-49(6)99)93-77(108)68(45-97)94-76(107)67(43-55-15-13-34-83-44-55)92-74(105)64(39-51-21-28-58(81)29-22-51)90-72(103)63(87-50(7)100)42-54-20-27-56-16-9-10-17-57(56)38-54/h9-10,13,15-17,20-34,38,44,46-47,61-69,79,84,97H,11-12,14,18-19,35-37,39-43,45H2,1-8H3,(H2,82,101)(H,85,98)(H,86,99)(H,87,100)(H,88,102)(H,89,104)(H,90,103)(H,91,106)(H,92,105)(H,93,108)(H,94,107)(H,95,109)/t61-,62-,63+,64+,65+,66-,67+,68-,69-,79-/m0/s1
InChIKey
MNOHGPTZCIGJAF-SLOMUXTRSA-N
PubChem Compound ID
16221266
Target and Pathway
Target(s) Gonadotropin-releasing hormone receptor Target Info Inhibitor [528769]
KEGG Pathway Neuroactive ligand-receptor interaction
GnRH signaling pathway
NetPath Pathway IL1 Signaling Pathway
IL2 Signaling Pathway
PANTHER Pathway Heterotrimeric G-protein signaling pathway-Gq alpha and Go alpha mediated pathway
Reactome Hormone ligand-binding receptors
G alpha (q) signalling events
WikiPathways Gastrin-CREB signalling pathway via PKC and MAPK
Peptide GPCRs
GPCR ligand binding
GPCR downstream signaling
GPCRs, Other
References
Ref 528769J Med Chem. 2007 May 3;50(9):2067-77. Epub 2007 Apr 3.Structure-activity relationship studies of gonadotropin-releasing hormone antagonists containing S-aryl/alkyl norcysteines and their oxidized derivatives.
Ref 528769J Med Chem. 2007 May 3;50(9):2067-77. Epub 2007 Apr 3.Structure-activity relationship studies of gonadotropin-releasing hormone antagonists containing S-aryl/alkyl norcysteines and their oxidized derivatives.

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