Details of the Drug

General Information of Drug (ID: DMBH97R)

Drug Name
PMID25522065-Compound-46
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 491.6
Logarithm of the Partition Coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C29H37N3O4
IUPAC Name
N-[1,4-dimethyl-2-[(oxan-4-ylmethylamino)methyl]indol-5-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
Canonical SMILES
CC1=C(C=CC2=C1C=C(N2C)CNCC3CCOCC3)NC(=O)C4=CC=C(C=C4)OC[C@@H]5CCCO5
InChI
InChI=1S/C29H37N3O4/c1-20-26-16-23(18-30-17-21-11-14-34-15-12-21)32(2)28(26)10-9-27(20)31-29(33)22-5-7-24(8-6-22)36-19-25-4-3-13-35-25/h5-10,16,21,25,30H,3-4,11-15,17-19H2,1-2H3,(H,31,33)/t25-/m0/s1
InChIKey
ODYOYEADBNGJGQ-VWLOTQADSA-N
Cross-matching ID
PubChem CID
53303549
TTD ID
D0A2NT

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.