Details of the Drug

General Information of Drug (ID: DMZM3GB)

• Drug Name: [Gly(But)7]OT
• Synonyms: CHEMBL234363; [Gly(But)7]OT

Indication

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

• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 1023.2
  Logarithm of the Partition Coefficient (xlogp); -1.5
  Rotatable Bond Count (rotbonds); 19
  Hydrogen Bond Donor Count (hbonddonor); 13
  Hydrogen Bond Acceptor Count (hbondacc); 15
• Chemical Identifiers:
  Formula: C44H70N12O12S2
  IUPAC Name: (4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-N-[(2R)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)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](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)C(C)(C)C)CC(=O)N)CCC(=O)N
  InChI: InChI=1S/C44H70N12O12S2/c1-8-22(4)34-42(67)50-26(13-14-31(46)58)38(63)52-29(17-32(47)59)39(64)54-30(20-70-69-19-25(45)36(61)51-28(40(65)55-34)16-23-9-11-24(57)12-10-23)41(66)56-35(44(5,6)7)43(68)53-27(15-21(2)3)37(62)49-18-33(48)60/h9-12,21-22,25-30,34-35,57H,8,13-20,45H2,1-7H3,(H2,46,58)(H2,47,59)(H2,48,60)(H,49,62)(H,50,67)(H,51,61)(H,52,63)(H,53,68)(H,54,64)(H,55,65)(H,56,66)/t22-,25-,26-,27-,28-,29-,30-,34-,35-/m0/s1
  InChIKey: ZQBKWQKQBINQEI-PJCZHVSHSA-N
• Cross-matching ID:
  PubChem CID: 44429264
  TTD ID: D0F9QJ

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.