General Information of Drug (ID: DMFNCQ1)

Drug Name
N-alpha-amidino-Tyr(Me)-D-Pro-Gly-Trp-Phe-NH2
Synonyms CHEMBL243724; BDBM50201411; N alpha-amidino-Tyr(Me)-D-Pro-Gly-Trp-Phe-NH2
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 723.8
Logarithm of the Partition Coefficient (xlogp) 1.6
Rotatable Bond Count (rotbonds) 16
Hydrogen Bond Donor Count (hbonddonor) 7
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C38H45N9O6
IUPAC Name
(2R)-N-[2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1-[(2S)-2-(diaminomethylideneamino)-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxamide
Canonical SMILES
COC1=CC=C(C=C1)C[C@@H](C(=O)N2CCC[C@@H]2C(=O)NCC(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N)N=C(N)N
InChI
InChI=1S/C38H45N9O6/c1-53-26-15-13-24(14-16-26)19-31(46-38(40)41)37(52)47-17-7-12-32(47)36(51)43-22-33(48)44-30(20-25-21-42-28-11-6-5-10-27(25)28)35(50)45-29(34(39)49)18-23-8-3-2-4-9-23/h2-6,8-11,13-16,21,29-32,42H,7,12,17-20,22H2,1H3,(H2,39,49)(H,43,51)(H,44,48)(H,45,50)(H4,40,41,46)/t29-,30-,31-,32+/m0/s1
InChIKey
OEGSFHSEWVWDGF-RTNMLALUSA-N
Cross-matching ID
PubChem CID
44428306
TTD ID
D0HL7Q

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Opioid receptor mu (MOP) TTKWM86 OPRM_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Opioid receptor mu (MOP) DTT OPRM1 5.94E-01 -0.02 -0.17
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Endomorphin-1 analogs with enhanced metabolic stability and systemic analgesic activity: design, synthesis, and pharmacological characterization. Bioorg Med Chem. 2007 Feb 15;15(4):1694-702.