Details of the Drug

General Information of Drug (ID: DME9AN4)

Drug Name
[D-Ncy(SO,isopropyl)7]acyline
Synonyms CHEMBL427269; [D-Ncy(SO,isopropyl)7]acyline
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 1567.2
Logarithm of the Partition Coefficient (xlogp) 3.7
Rotatable Bond Count (rotbonds) 40
Hydrogen Bond Donor Count (hbonddonor) 14
Hydrogen Bond Acceptor Count (hbondacc) 18
Chemical Identifiers
Formula
C79H100ClN15O15S
IUPAC Name
(2S)-1-[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-acetamidophenyl)propanoyl]amino]-3-(4-acetamidophenyl)propanoyl]amino]-2-propan-2-ylsulfinylacetyl]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
Canonical SMILES
C[C@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(C)C)NC(=O)[C@H](NC(=O)[C@@H](CC2=CC=C(C=C2)NC(=O)C)NC(=O)[C@H](CC3=CC=C(C=C3)NC(=O)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CC4=CN=CC=C4)NC(=O)[C@@H](CC5=CC=C(C=C5)Cl)NC(=O)[C@@H](CC6=CC7=CC=CC=C7C=C6)NC(=O)C)S(=O)C(C)C
InChI
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
Cross-matching ID
PubChem CID
16221212
TTD ID
D07DPW

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Gonadotropin-releasing hormone receptor (GNRHR) TT8R70G GNRHR_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Structure-activity relationship studies of gonadotropin-releasing hormone antagonists containing S-aryl/alkyl norcysteines and their oxidized deriv... J Med Chem. 2007 May 3;50(9):2067-77.