Details of the Drug

General Information of Drug (ID: DMOQMA0)

Drug Name
7-trans-OH-PIPAT
Synonyms 8-OH-PIPAT
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 371.26
Logarithm of the Partition Coefficient (xlogp) 4.4
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C16H22INO
IUPAC Name
(7R)-7-[[(Z)-3-iodoprop-2-enyl]-propylamino]-5,6,7,8-tetrahydronaphthalen-1-ol
Canonical SMILES
CCCN(C/C=C\\I)[C@@H]1CCC2=C(C1)C(=CC=C2)O
InChI
InChI=1S/C16H22INO/c1-2-10-18(11-4-9-17)14-8-7-13-5-3-6-16(19)15(13)12-14/h3-6,9,14,19H,2,7-8,10-12H2,1H3/b9-4-/t14-/m1/s1
InChIKey
QBXHUZJZYDSLRH-RXTQTKKPSA-N
Cross-matching ID
PubChem CID
6604758
TTD ID
D0YB0K

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Dopamine D2 receptor (D2R) TTEX248 DRD2_HUMAN Agonist [2]
Dopamine D3 receptor (D3R) TT4C8EA DRD3_HUMAN Agonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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 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

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 951).
2 Iodinated 2-aminotetralins and 3-amino-1-benzopyrans: ligands for dopamine D2 and D3 receptors. J Med Chem. 1994 Nov 25;37(24):4245-50.