Details of the Drug

General Information of Drug (ID: DM5GSXC)

Drug Name
[Mpa1, D-Tyr(Et)2, D-Tic7, Aib9]OT
Synonyms CHEMBL438849; [Mpa1, D-Tyr(Et)2, D-Tic7, Aib9]OT
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 1110.4
Logarithm of the Partition Coefficient (xlogp) 0.6
Rotatable Bond Count (rotbonds) 19
Hydrogen Bond Donor Count (hbonddonor) 10
Hydrogen Bond Acceptor Count (hbondacc) 14
Chemical Identifiers
Formula
C52H75N11O12S2
IUPAC Name
(3R)-N-[(2S)-1-[(1-amino-2-methyl-1-oxopropan-2-yl)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)NC(C)(C)C(=O)N)CC(=O)N)CCC(=O)N
InChI
InChI=1S/C52H75N11O12S2/c1-8-29(5)43-49(72)57-34(18-19-40(53)64)44(67)58-37(25-41(54)65)45(68)60-38(27-77-76-21-20-42(66)56-36(46(69)61-43)23-30-14-16-33(17-15-30)75-9-2)50(73)63-26-32-13-11-10-12-31(32)24-39(63)48(71)59-35(22-28(3)4)47(70)62-52(6,7)51(55)74/h10-17,28-29,34-39,43H,8-9,18-27H2,1-7H3,(H2,53,64)(H2,54,65)(H2,55,74)(H,56,66)(H,57,72)(H,58,67)(H,59,71)(H,60,68)(H,61,69)(H,62,70)/t29-,34-,35-,36-,37-,38-,39+,43-/m0/s1
InChIKey
OKJBACYELSLYOC-QNDTVFEZSA-N
Cross-matching ID
PubChem CID
44429295
TTD ID
D0ZV3Y

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 [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 2255).
2 Synthesis and biological activity of oxytocin analogues containing conformationally-restricted residues in position 7. Eur J Med Chem. 2007 Jun;42(6):799-806.