Details of the Drug

General Information of Drug (ID: DML8V4F)

Drug Name

[Mpa1, D-Tyr(Et)2, Gly(But)3, Gly(But)7]OT

Synonyms

CHEMBL232501; [Mpa1, D-Tyr(Et)2, Gly(But)3, Gly(But)7]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)

1036.3

Logarithm of the Partition Coefficient (xlogp)

0

Rotatable Bond Count (rotbonds)

20

Hydrogen Bond Donor Count (hbonddonor)

11

Hydrogen Bond Acceptor Count (hbondacc)

14

Chemical Identifiers

Formula: C46H73N11O12S2
IUPAC Name: (4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[(2S)-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-tert-butyl-16-[(4-ethoxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
Canonical SMILES: CCOC1=CC=C(C=C1)C[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSCCC(=O)N2)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)C(C)(C)C
InChI: InChI=1S/C46H73N11O12S2/c1-10-69-26-13-11-25(12-14-26)20-29-41(65)56-36(45(4,5)6)43(67)52-27(15-16-32(47)58)39(63)53-30(21-33(48)59)40(64)55-31(23-71-70-18-17-35(61)51-29)42(66)57-37(46(7,8)9)44(68)54-28(19-24(2)3)38(62)50-22-34(49)60/h11-14,24,27-31,36-37H,10,15-23H2,1-9H3,(H2,47,58)(H2,48,59)(H2,49,60)(H,50,62)(H,51,61)(H,52,67)(H,53,63)(H,54,68)(H,55,64)(H,56,65)(H,57,66)/t27-,28-,29-,30-,31-,36+,37+/m0/s1
InChIKey: DUQYFIXOZDQOES-CQRJDLEJSA-N

Cross-matching ID

Drug-Molecule Activity Atlas (DMA)^NEW

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.