Details of the Drug

General Information of Drug (ID: DM8ZDU2)

• Drug Name: MDL-28161
• Synonyms: MDL-28161; CHEMBL344273; SCHEMBL9328582
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 313.4
  Logarithm of the Partition Coefficient (xlogp); 3.9
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C20H24FNO
  IUPAC Name: [1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-phenylmethanol
  Canonical SMILES: C1CN(CCC1C(C2=CC=CC=C2)O)CCC3=CC=C(C=C3)F
  InChI: InChI=1S/C20H24FNO/c21-19-8-6-16(7-9-19)10-13-22-14-11-18(12-15-22)20(23)17-4-2-1-3-5-17/h1-9,18,20,23H,10-15H2
  InChIKey: HRSUYEGDQAVTRC-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 44363475
  TTD ID: D07MWD

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	Inhibitor	[1]

Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
5-HT 2A receptor (HTR2A)	DTT	HTR2A	1.68E-01	-0.3	-0.14
5-HT 2A receptor (HTR2A)	DTT	HTR2A	5.59E-01	0.15	0.21

References

• [1] Ketanserin analogues: structure-affinity relationships for 5-HT2 and 5-HT1C serotonin receptor binding. J Med Chem. 1992 Dec 25;35(26):4903-10.