Details of the Drug

General Information of Drug (ID: DM27LNU)

• Drug Name: [Mpa1, D-Tic2, Aib7]OT
• Synonyms: CHEMBL394268; [Mpa1, D-Tic2, Aib7]OT

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 976.2
  Logarithm of the Partition Coefficient (xlogp); -1.8
  Rotatable Bond Count (rotbonds); 16
  Hydrogen Bond Donor Count (hbonddonor); 10
  Hydrogen Bond Acceptor Count (hbondacc); 13
• Chemical Identifiers:
  Formula: C43H65N11O11S2
  IUPAC Name: (8R,11S,14S,17S,20R)-11-(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]-14-(3-amino-3-oxopropyl)-17-[(2S)-butan-2-yl]-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,12,15,18-pentazatricyclo[18.8.0.022,27]octacosa-22,24,26-triene-8-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)N2CC3=CC=CC=C3C[C@@H]2C(=O)N1)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/C43H65N11O11S2/c1-7-23(4)35-41(64)48-26(12-13-31(44)55)37(60)49-28(18-32(45)56)38(61)50-29(39(62)53-43(5,6)42(65)51-27(16-22(2)3)36(59)47-19-33(46)57)21-67-66-15-14-34(58)54-20-25-11-9-8-10-24(25)17-30(54)40(63)52-35/h8-11,22-23,26-30,35H,7,12-21H2,1-6H3,(H2,44,55)(H2,45,56)(H2,46,57)(H,47,59)(H,48,64)(H,49,60)(H,50,61)(H,51,65)(H,52,63)(H,53,62)/t23-,26-,27-,28-,29-,30+,35-/m0/s1
  InChIKey: JBEGYQDVCITYKL-JEDRZNSQSA-N
• Cross-matching ID:
  PubChem CID: 16736614
  TTD ID: D0YL6T

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.