Details of the Drug

General Information of Drug (ID: DMCY76E)

• Drug Name: (R)-8-phenyl-N,N-dipropylchroman-3-amine
• Synonyms: CHEMBL186112; (R)-8-phenyl-N,N-dipropylchroman-3-amine; BDBM50150676

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 309.4
  Logarithm of the Partition Coefficient (xlogp); 5.4
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C21H27NO
  IUPAC Name: (3R)-8-phenyl-N,N-dipropyl-3,4-dihydro-2H-chromen-3-amine
  Canonical SMILES: CCCN(CCC)[C@@H]1CC2=C(C(=CC=C2)C3=CC=CC=C3)OC1
  InChI: InChI=1S/C21H27NO/c1-3-13-22(14-4-2)19-15-18-11-8-12-20(21(18)23-16-19)17-9-6-5-7-10-17/h5-12,19H,3-4,13-16H2,1-2H3/t19-/m1/s1
  InChIKey: OYEKUFKQGCYWCG-LJQANCHMSA-N
• Cross-matching ID:
  PubChem CID: 11267988
  TTD ID: D0LT5D

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 7 receptor (HTR7)	TTO9X1H	5HT7R_HUMAN	Inhibitor	[1]

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
5-HT 7 receptor (HTR7)	DTT	HTR7	9.79E-01	-0.08	-0.32

References

• [1] SAR studies on new bis-aryls 5-HT7 ligands: Synthesis and molecular modeling. Bioorg Med Chem. 2010 Mar 1;18(5):1958-67.