Drug Information

Drug General Information
Drug ID
D0Y2NA
Former ID
DNC007355
Drug Name
[D-Gln3,Ncy(SO2,isopropyl)7]acyline
Indication Discovery agent Investigative [528769]
Structure
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2D MOL

3D MOL
Formula
C76H100ClN15O17S
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(CCC(=O)N)NC(=O)C(CC4=CC=C(C=C4)Cl)NC(<br />=O)C(CC5=CC6=CC=CC=C6C=C5)NC(=O)C)S(=O)(=O)C(C)C
InChI
1S/C76H100ClN15O17S/c1-42(2)80-34-12-11-16-58(76(107)92-35-13-17-64(92)73(105)81-44(5)66(79)98)86-74(106)75(110(108,109)43(3)4)91-71(103)62(39-50-23-30-56(31-24-50)83-46(7)95)88-70(102)61(38-49-21-28-55(29-22-49)82-45(6)94)89-72(104)63(41-93)90-67(99)57(32-33-65(78)97)85-69(101)60(37-48-19-26-54(77)27-20-48)87-68(100)59(84-47(8)96)40-51-18-25-52-14-9-10-15-53(52)36-51/h9-10,14-15,18-31,36,42-44,57-64,75,80,93H,11-13,16-17,32-35,37-41H2,1-8H3,(H2,78,97)(H2,79,98)(H,81,105)(H,82,94)(H,83,95)(H,84,96)(H,85,101)(H,86,106)(H,87,100)(H,88,102)(H,89,104)(H,90,99)(H,91,103)/t44-,57-,58+,59-,60-,61+,62-,63+,64+,75+/m1/s1
InChIKey
FVPKWKBSMZRQEW-RKSVTEAUSA-N
PubChem Compound ID
16221329
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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