Drug Information

Drug General Information
Drug ID
D07DPW
Former ID
DNC007362
Drug Name
[D-Ncy(SO,isopropyl)7]acyline
Indication Discovery agent Investigative [528769]
Structure
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2D MOL

3D MOL
Formula
C79H100ClN15O15S
Canonical SMILES
CC(C)NCCCCC(C(=O)N1CCCC1C(=O)NC(C)C(=O)N)NC(=O)C(NC(=O)<br />C(CC2=CC=C(C=C2)NC(=O)C)NC(=O)C(CC3=CC=C(C=C3)NC(=O)C)N<br />C(=O)C(CO)NC(=O)C(CC4=CN=CC=C4)NC(=O)C(CC5=CC=C(C=C5)Cl<br />)NC(=O)C(CC6=CC7=CC=CC=C7C=C6)NC(=O)C)S(=O)C(C)C
InChI
1S/C79H100ClN15O15S/c1-45(2)83-35-12-11-18-61(79(109)95-36-14-19-68(95)76(107)84-47(5)69(81)100)88-77(108)78(111(110)46(3)4)94-74(105)65(40-53-25-32-60(33-26-53)86-49(7)98)90-72(103)64(39-52-23-30-59(31-24-52)85-48(6)97)92-75(106)67(44-96)93-73(104)66(42-55-15-13-34-82-43-55)91-71(102)63(38-51-21-28-58(80)29-22-51)89-70(101)62(87-50(8)99)41-54-20-27-56-16-9-10-17-57(56)37-54/h9-10,13,15-17,20-34,37,43,45-47,61-68,78,83,96H,11-12,14,18-19,35-36,38-42,44H2,1-8H3,(H2,81,100)(H,84,107)(H,85,97)(H,86,98)(H,87,99)(H,88,108)(H,89,101)(H,90,103)(H,91,102)(H,92,106)(H,93,104)(H,94,105)/t47-,61+,62-,63-,64+,65-,66-,67+,68+,78-,111?/m1/s1
InChIKey
KEFJIAHSOLWSII-JBSZQXIRSA-N
PubChem Compound ID
16221212
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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