Details of the Drug

General Information of Drug (ID: DM4SGVF)

• Drug Name: PUKATEINE
• Synonyms: Pukateine; UNII-Z9Y5O2QUPA; Z9Y5O2QUPA; 81-67-4; Pukatein; Pukateine [MI]; (-)-Pukateine; Pukateine, (-)-; AC1L9CMQ; SCHEMBL674930; CHEBI:8634; DTXSID00331801; ZINC898765; 5H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinolin-12-ol, 6,7,7a,8-tetrahydro-7-methyl-, (7aR)-; C09613; UNII-8V36S7J6BB component IKMXUUHNYQWZBC-GFCCVEGCSA-N

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 295.3
  Logarithm of the Partition Coefficient (xlogp); 2.9
  Rotatable Bond Count (rotbonds); 0
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C18H17NO3
  IUPAC Name: (12R)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-18-ol
  Canonical SMILES: CN1CCC2=CC3=C(C4=C2[C@H]1CC5=C4C(=CC=C5)O)OCO3
  InChI: InChI=1S/C18H17NO3/c1-19-6-5-11-8-14-18(22-9-21-14)17-15(11)12(19)7-10-3-2-4-13(20)16(10)17/h2-4,8,12,20H,5-7,9H2,1H3/t12-/m1/s1
  InChIKey: IKMXUUHNYQWZBC-GFCCVEGCSA-N
• Cross-matching ID:
  PubChem CID: 442340
  ChEBI ID: CHEBI:8634
  CAS Number: 81-67-4
  TTD ID: D05HWC

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] Advances in development of dopaminergic aporphinoids. J Med Chem. 2007 Jan 25;50(2):171-81.