Drug Information

Drug General Information
Drug ID
D0K1AT
Former ID
DNC007367
Drug Name
[D-Ncy(methyl)4]acyline
Indication Discovery agent Investigative [528769]
Structure
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2D MOL

3D MOL
Formula
C80H102ClN15O13S
Canonical SMILES
CC(C)CC(C(=O)NC(CCCCNC(C)C)C(=O)N1CCCC1C(=O)NC(C)C(=O)N<br />)NC(=O)C(CC2=CC=C(C=C2)NC(=O)C)NC(=O)C(CC3=CC=C(C=C3)NC<br />(=O)C)NC(=O)C(NC(=O)C(CC4=CN=CC=C4)NC(=O)C(CC5=CC=C(C=C<br />5)Cl)NC(=O)C(CC6=CC7=CC=CC=C7C=C6)NC(=O)C)SC
InChI
1S/C80H102ClN15O13S/c1-46(2)38-63(71(101)89-62(19-12-13-36-84-47(3)4)80(109)96-37-15-20-69(96)77(107)85-48(5)70(82)100)90-73(103)66(41-53-24-31-60(32-25-53)86-49(6)97)92-75(105)67(42-54-26-33-61(34-27-54)87-50(7)98)94-78(108)79(110-9)95-76(106)68(44-56-16-14-35-83-45-56)93-74(104)65(40-52-22-29-59(81)30-23-52)91-72(102)64(88-51(8)99)43-55-21-28-57-17-10-11-18-58(57)39-55/h10-11,14,16-18,21-35,39,45-48,62-69,79,84H,12-13,15,19-20,36-38,40-44H2,1-9H3,(H2,82,100)(H,85,107)(H,86,97)(H,87,98)(H,88,99)(H,89,101)(H,90,103)(H,91,102)(H,92,105)(H,93,104)(H,94,108)(H,95,106)/t48-,62+,63+,64-,65-,66-,67+,68-,69+,79-/m1/s1
InChIKey
HPTFWQIEIVLQOX-GHGJXBRZSA-N
PubChem Compound ID
16221434
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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