Details of the Drug

General Information of Drug (ID: DMT8X45)

• Drug Name: [Ncy(SO,methyl)10]acyline
• Synonyms: CHEMBL389248; [Ncy(SO,methyl)10]acyline

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 1581.3
  Logarithm of the Partition Coefficient (xlogp); 4.4
  Rotatable Bond Count (rotbonds); 41
  Hydrogen Bond Donor Count (hbonddonor); 14
  Hydrogen Bond Acceptor Count (hbondacc); 18
• Chemical Identifiers:
  Formula: C80H102ClN15O15S
  IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-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]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(1S)-2-amino-1-methylsulfinyl-2-oxoethyl]pyrrolidine-2-carboxamide
  Canonical SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N)S(=O)C)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
  InChI: InChI=1S/C80H102ClN15O15S/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(70(82)101)112(8)111)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-,112?/m0/s1
  InChIKey: SELUBVJEWYERMJ-DDPYUAONSA-N
• Cross-matching ID:
  PubChem CID: 16221496
  TTD ID: D03YHT

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]

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.