Details of the Drug

General Information of Drug (ID: DMHQUM2)

Drug Name
Org-23366
Synonyms SCHEMBL7887966; CHEMBL2078915
Indication
Disease Entry ICD 11 Status REF
Schizophrenia 6A20 Preclinical [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 424.5
Topological Polar Surface Area (xlogp) 4.9
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C26H30F2N2O
IUPAC Name
4-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]-1-pyrrolidin-1-ylbutan-1-one
Canonical SMILES
C1CCN(C1)C(=O)CCCN2CCC(=C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)CC2
InChI
InChI=1S/C26H30F2N2O/c27-23-9-5-20(6-10-23)26(21-7-11-24(28)12-8-21)22-13-18-29(19-14-22)15-3-4-25(31)30-16-1-2-17-30/h5-12H,1-4,13-19H2
InChIKey
FZWURHPZIJCZOY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9804326
TTD ID
D0N5NM

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 2A receptor (HTR2A) TTJQOD7 5HT2A_HUMAN Antagonist [1]
Dopamine D2 receptor (D2R) TTEX248 DRD2_HUMAN Antagonist [1]
Muscarinic acetylcholine receptor M5 (CHRM5) TTH18TF ACM5_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 Schizophrenia
ICD Disease Classification 6A20
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Dopamine D2 receptor (D2R) DTT DRD2 2.50E-02 -0.08 -0.49
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

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