Details of the Drug

General Information of Drug (ID: DMUHJ2C)

Drug Name
MDL-28163
Synonyms
MDL-28163; CHEMBL95051; SCHEMBL9196398; DIPBPGRFGZKMEF-UHFFFAOYSA-N; BDBM50175511; 1-(4-Fluorobenzyl)-2-[1-[2-(4-methoxyphenyl)ethyl]-4-piperidinylcarbonyl]-1H-benzimidazole; [1-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl][1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl]methanone
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): 1 Molecular Weight (mw) 471.6
Logarithm of the Partition Coefficient (xlogp) 5.6
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C29H30FN3O2
IUPAC Name
[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methanone
Canonical SMILES
COC1=CC=C(C=C1)CCN2CCC(CC2)C(=O)C3=NC4=CC=CC=C4N3CC5=CC=C(C=C5)F
InChI
InChI=1S/C29H30FN3O2/c1-35-25-12-8-21(9-13-25)14-17-32-18-15-23(16-19-32)28(34)29-31-26-4-2-3-5-27(26)33(29)20-22-6-10-24(30)11-7-22/h2-13,23H,14-20H2,1H3
InChIKey
DIPBPGRFGZKMEF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10917690
CAS Number
124461-07-0
TTD ID
D0A1DE

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Histamine H1 receptor (H1R) TTTIBOJ HRH1_HUMAN Inhibitor [1]
Substance-P receptor (TACR1) TTZPO1L NK1R_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
Histamine H1 receptor (H1R) DTT HRH1 6.74E-01 0.13 0.43
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Designed multiple ligands. An emerging drug discovery paradigm. J Med Chem. 2005 Oct 20;48(21):6523-43.