Details of the Drug

General Information of Drug (ID: DMX2SU9)

• Drug Name: [Mpa1, D-Tyr(Et)2, Gly(But)7]OT
• Synonyms: CHEMBL441128; [Mpa1, D-Tyr(Et)2, Gly(But)7]OT

Indication

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

• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 1036.3
  Logarithm of the Partition Coefficient (xlogp); 0
  Rotatable Bond Count (rotbonds); 21
  Hydrogen Bond Donor Count (hbonddonor); 11
  Hydrogen Bond Acceptor Count (hbondacc); 14
• Chemical Identifiers:
  Formula: C46H73N11O12S2
  IUPAC Name: (4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-ethoxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
  Canonical SMILES: CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSCCC(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)OCC)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)C(C)(C)C)CC(=O)N)CCC(=O)N
  InChI: InChI=1S/C46H73N11O12S2/c1-9-25(5)37-44(67)52-28(15-16-33(47)58)40(63)53-31(21-34(48)59)41(64)55-32(43(66)57-38(46(6,7)8)45(68)54-29(19-24(3)4)39(62)50-22-35(49)60)23-71-70-18-17-36(61)51-30(42(65)56-37)20-26-11-13-27(14-12-26)69-10-2/h11-14,24-25,28-32,37-38H,9-10,15-23H2,1-8H3,(H2,47,58)(H2,48,59)(H2,49,60)(H,50,62)(H,51,61)(H,52,67)(H,53,63)(H,54,68)(H,55,64)(H,56,65)(H,57,66)/t25-,28-,29-,30-,31-,32-,37-,38+/m0/s1
  InChIKey: BTBKJAGQCVEVDA-GDQBDYHJSA-N
• Cross-matching ID:
  PubChem CID: 44429299
  TTD ID: D07NPZ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Oxytocin receptor (OTR)	TTSCIUP	OXYR_HUMAN	Inhibitor	[1]

References

• [1] Synthesis and biological activity of oxytocin analogues containing conformationally-restricted residues in position 7. Eur J Med Chem. 2007 Jun;42(6):799-806.