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]
Structure
3D MOL 2D MOL
#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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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.