Details of the Drug

General Information of Drug (ID: DMQSG6Y)

• Drug Name: [Mpa1, D-Tyr(Et)2, Aib7]OT
• Synonyms: CHEMBL393021; [Mpa1, D-Tyr(Et)2, Aib7]OT

Indication

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

• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 1008.2
  Logarithm of the Partition Coefficient (xlogp); -1.2
  Rotatable Bond Count (rotbonds); 20
  Hydrogen Bond Donor Count (hbonddonor); 11
  Hydrogen Bond Acceptor Count (hbondacc); 14
• Chemical Identifiers:
  Formula: C44H69N11O12S2
  IUPAC Name: (4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-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)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N
  InChI: InChI=1S/C44H69N11O12S2/c1-8-24(5)36-42(65)50-27(14-15-32(45)56)38(61)51-30(20-33(46)57)39(62)52-31(41(64)55-44(6,7)43(66)53-28(18-23(3)4)37(60)48-21-34(47)58)22-69-68-17-16-35(59)49-29(40(63)54-36)19-25-10-12-26(13-11-25)67-9-2/h10-13,23-24,27-31,36H,8-9,14-22H2,1-7H3,(H2,45,56)(H2,46,57)(H2,47,58)(H,48,60)(H,49,59)(H,50,65)(H,51,61)(H,52,62)(H,53,66)(H,54,63)(H,55,64)/t24-,27-,28-,29-,30-,31-,36-/m0/s1
  InChIKey: OGLIRWYQKYWIBI-YGTZAJLESA-N
• Cross-matching ID:
  PubChem CID: 44429303
  TTD ID: D0H0MK

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.