Details of the Drug

General Information of Drug (ID: DME6HCQ)

Drug Name
pyrrolidine MCHR1 antagonist 1
Synonyms CHEMBL1760248; pyrrolidine MCHR1 antagonist 1; GTPL7756; BDBM50340202; N-(3-chlorophenyl)-2-((3R,4S)-1-(2-(4-hydroxytetrahydro-2H-pyran-4-yl)ethyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl)acetamide
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 473
Logarithm of the Partition Coefficient (xlogp) 3.3
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C26H33ClN2O4
IUPAC Name
N-(3-chlorophenyl)-2-[(3R,4S)-1-[2-(4-hydroxyoxan-4-yl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
Canonical SMILES
COC1=CC=C(C=C1)[C@H]2CN(C[C@@H]2CC(=O)NC3=CC(=CC=C3)Cl)CCC4(CCOCC4)O
InChI
InChI=1S/C26H33ClN2O4/c1-32-23-7-5-19(6-8-23)24-18-29(12-9-26(31)10-13-33-14-11-26)17-20(24)15-25(30)28-22-4-2-3-21(27)16-22/h2-8,16,20,24,31H,9-15,17-18H2,1H3,(H,28,30)/t20-,24+/m0/s1
InChIKey
OLINDOIRFAZHRH-GBXCKJPGSA-N
Cross-matching ID
PubChem CID
54579974
TTD ID
D02FQG

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

The Studied Disease Discovery agent
ICD Disease Classification N.A.
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 pyrrolidine melanin-concentrating hormone receptor 1 antagonists with reduced hERG inhibition. Bioorg Med Chem Lett. 2011 Apr 15;21(8):2460-7.