Details of the Drug

General Information of Drug (ID: DMAN3BT)

Drug Name
PMID25522065-Compound-16
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 459.5
Logarithm of the Partition Coefficient (xlogp) 4.8
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C28H29NO5
IUPAC Name
(3R)-1-[4-[(2R)-2-cyclopropyl-2-hydroxyethoxy]-3-methoxyphenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one
Canonical SMILES
COC1=C(C=CC(=C1)N2CC[C@H](C2=O)OC3=CC=C(C=C3)C4=CC=CC=C4)OC[C@@H](C5CC5)O
InChI
InChI=1S/C28H29NO5/c1-32-27-17-22(11-14-25(27)33-18-24(30)21-7-8-21)29-16-15-26(28(29)31)34-23-12-9-20(10-13-23)19-5-3-2-4-6-19/h2-6,9-14,17,21,24,26,30H,7-8,15-16,18H2,1H3/t24-,26+/m0/s1
InChIKey
GLIZEOCMOXBOFJ-AZGAKELHSA-N
Cross-matching ID
PubChem CID
118282530
TTD ID
D0L3ZZ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Melanin-concentrating hormone receptor 1 (MCHR1) TTX4RTB MCHR1_HUMAN Antagonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Melanin-concentrating hormone receptor 1 (MCHR1) DTT MCHR1 6.98E-01 -0.01 -0.04
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Novel MCH1 receptor antagonists: a patent review.Expert Opin Ther Pat. 2015 Feb;25(2):193-207.