Details of the Drug

General Information of Drug (ID: DM6W4LR)

• Drug Name: [Mpa1, D-Tyr(Et)2, Pip7]OT
• Synonyms: CHEMBL393020; [Mpa1, D-Tyr(Et)2, Pip7]OT

Indication

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

• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 1034.3
  Logarithm of the Partition Coefficient (xlogp); -0.7
  Rotatable Bond Count (rotbonds); 19
  Hydrogen Bond Donor Count (hbonddonor); 10
  Hydrogen Bond Acceptor Count (hbondacc); 14
• Chemical Identifiers:
  Formula: C46H71N11O12S2
  IUPAC Name: (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-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-carbonyl]piperidine-2-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)N3CCCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N
  InChI: InChI=1S/C46H71N11O12S2/c1-6-26(5)39-45(67)52-29(15-16-35(47)58)41(63)53-32(22-36(48)59)42(64)55-33(24-71-70-19-17-38(61)51-31(43(65)56-39)21-27-11-13-28(14-12-27)69-7-2)46(68)57-18-9-8-10-34(57)44(66)54-30(20-25(3)4)40(62)50-23-37(49)60/h11-14,25-26,29-34,39H,6-10,15-24H2,1-5H3,(H2,47,58)(H2,48,59)(H2,49,60)(H,50,62)(H,51,61)(H,52,67)(H,53,63)(H,54,66)(H,55,64)(H,56,65)/t26-,29-,30-,31-,32-,33-,34-,39-/m0/s1
  InChIKey: NMLWRIDSUBGNGP-IHJZLXGESA-N
• Cross-matching ID:
  PubChem CID: 44429298
  TTD ID: D01EDA

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.