Details of the Drug

General Information of Drug (ID: DMBPVSD)

• Drug Name: [Mpa1, D-Tyr(Et)2, Aib7, D-Tic9]OT
• Synonyms: CHEMBL233080; [Mpa1, D-Tyr(Et)2, Aib7, D-Tic9]OT

Indication

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

• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 1062.3
  Logarithm of the Partition Coefficient (xlogp); -0.1
  Rotatable Bond Count (rotbonds); 19
  Hydrogen Bond Donor Count (hbonddonor); 10
  Hydrogen Bond Acceptor Count (hbondacc); 14
• Chemical Identifiers:
  Formula: C48H75N11O12S2
  IUPAC Name: (4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-N-[1-[[(2S)-1-[(2R)-2-carbamoylpiperidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-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)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)N3CCCC[C@@H]3C(=O)N)CC(=O)N)CCC(=O)N
  InChI: InChI=1S/C48H75N11O12S2/c1-8-27(5)39-45(68)53-30(17-18-36(49)60)41(64)54-32(24-37(50)61)42(65)55-34(25-73-72-21-19-38(62)52-31(43(66)57-39)23-28-13-15-29(16-14-28)71-9-2)44(67)58-48(6,7)47(70)56-33(22-26(3)4)46(69)59-20-11-10-12-35(59)40(51)63/h13-16,26-27,30-35,39H,8-12,17-25H2,1-7H3,(H2,49,60)(H2,50,61)(H2,51,63)(H,52,62)(H,53,68)(H,54,64)(H,55,65)(H,56,70)(H,57,66)(H,58,67)/t27-,30-,31-,32-,33-,34-,35+,39-/m0/s1
  InChIKey: UMBCXADJMGHVRX-AYLPWDSMSA-N
• Cross-matching ID:
  PubChem CID: 44429304
  TTD ID: D0O9FA

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.