Details of the Drug

General Information of Drug (ID: DM0H3NV)

• Drug Name: [Mpa1, D-Tyr(Et)2, L-Tic7]OT
• Synonyms: CHEMBL234377; [Mpa1, D-Tyr(Et)2, L-Tic7]OT

Indication

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

• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 1082.3
  Logarithm of the Partition Coefficient (xlogp); 0
  Rotatable Bond Count (rotbonds); 19
  Hydrogen Bond Donor Count (hbonddonor); 10
  Hydrogen Bond Acceptor Count (hbondacc); 14
• Chemical Identifiers:
  Formula: C50H71N11O12S2
  IUPAC Name: (3S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-2-[(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]-3,4-dihydro-1H-isoquinoline-3-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)N3CC4=CC=CC=C4C[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N
  InChI: InChI=1S/C50H71N11O12S2/c1-6-28(5)43-49(71)56-33(16-17-39(51)62)45(67)57-36(23-40(52)63)46(68)59-37(26-75-74-19-18-42(65)55-35(47(69)60-43)21-29-12-14-32(15-13-29)73-7-2)50(72)61-25-31-11-9-8-10-30(31)22-38(61)48(70)58-34(20-27(3)4)44(66)54-24-41(53)64/h8-15,27-28,33-38,43H,6-7,16-26H2,1-5H3,(H2,51,62)(H2,52,63)(H2,53,64)(H,54,66)(H,55,65)(H,56,71)(H,57,67)(H,58,70)(H,59,68)(H,60,69)/t28-,33-,34-,35-,36-,37-,38-,43-/m0/s1
  InChIKey: XCBFBYRYXJOIRC-SXXMFYQFSA-N
• Cross-matching ID:
  PubChem CID: 44429288
  TTD ID: D0I3HV

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.