Details of the Drug

General Information of Drug (ID: DMYDS6F)

• Drug Name: (S,S)-oxandrine hydrochloride
• Synonyms: CHEMBL445011; (S,S)-Oxandrine HCl

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 622.7
  Logarithm of the Partition Coefficient (xlogp); 5.8
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C37H38N2O7
  IUPAC Name: (1S,14S)-6,21-dihydroxy-9,20,25-trimethoxy-15,30-dimethyl-23-oxa-15,30-diazaheptacyclo[22.6.2.13,7.18,12.114,18.027,31.022,33]pentatriaconta-3(35),4,6,8,10,12(34),18,20,22(33),24,26,31-dodecaen-2-one
  Canonical SMILES: CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C4)OC)C5=C(C=CC(=C5)C(=O)[C@@H]6C7=CC(=C(C=C7CCN6C)OC)O3)O)O)OC
  InChI: InChI=1S/C37H38N2O7/c1-38-12-11-22-18-32(45-5)36(42)37-33(22)27(38)15-20-6-9-29(43-3)26(14-20)25-16-23(7-8-28(25)40)35(41)34-24-19-31(46-37)30(44-4)17-21(24)10-13-39(34)2/h6-9,14,16-19,27,34,40,42H,10-13,15H2,1-5H3/t27-,34-/m0/s1
  InChIKey: XCZPVAXCZZECDL-FOPBOCKXSA-N
• Cross-matching ID:
  PubChem CID: 44584684
  TTD ID: D0TA8F

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Dopamine D1 receptor (D1R)	TTZFYLI	DRD1_HUMAN	Inhibitor	[1]
Dopamine D2 receptor (D2R)	TTEX248	DRD2_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
Dopamine D1 receptor (D1R)	DTT	DRD1	8.99E-01	-0.06	-0.3
Dopamine D2 receptor (D2R)	DTT	DRD2	2.20E-03	-0.51	-1.35

References

• [1] Displacement activity of bisbenzylisoquinoline alkaloids at striatal 3H-SCH 23390 and 3H-raclopride binding sites. J Nat Prod. 1992 Sep;55(9):1281-6.