Details of the Drug

General Information of Drug (ID: DM057MP)

• Drug Name: [Ncy(SO,methyl)4]acyline
• Synonyms: CHEMBL415432; [Ncy(SO,methyl)4]acyline

Indication

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

• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 1565.3
  Logarithm of the Partition Coefficient (xlogp); 5.4
  Rotatable Bond Count (rotbonds); 40
  Hydrogen Bond Donor Count (hbonddonor); 13
  Hydrogen Bond Acceptor Count (hbondacc); 17
• Chemical Identifiers:
  Formula: C80H102ClN15O14S
  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]-2-methylsulfinylacetyl]amino]-3-(4-acetamidophenyl)propanoyl]amino]-3-(4-acetamidophenyl)propanoyl]amino]-4-methylpentanoyl]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](CC(C)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](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
  InChI: InChI=1S/C80H102ClN15O14S/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(111(9)110)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+,111?/m1/s1
  InChIKey: VCYXYVFYPVPVGF-SBGSYDNWSA-N
• Cross-matching ID:
  PubChem CID: 16221150
  TTD ID: D03JDY

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.