Details of the Drug

General Information of Drug (ID: DM06S9X)

Drug Name
[125I]SCH23982
Synonyms [125I]-SCH23982
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) 377.23
Logarithm of the Partition Coefficient (xlogp) 4
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C17H18INO
IUPAC Name
(5R)-8-(125I)iodanyl-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
Canonical SMILES
CN1CCC2=CC(=C(C=C2[C@H](C1)C3=CC=CC=C3)O)[125I]
InChI
InChI=1S/C17H18INO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3/t15-/m1/s1/i18-2
InChIKey
JGBTWNOVLISURM-QFLNOARHSA-N
Cross-matching ID
PubChem CID
119353
CAS Number
116780-39-3
TTD ID
D09KRA

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 Antagonist [2]
Dopamine D5 receptor (D5R) TTS2PH3 DRD5_HUMAN Antagonist [3]
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 D1 receptor (D1R) DTT DRD1 8.99E-01 -0.06 -0.3
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: 945).
2 Molecular cloning and expression of the gene for a human D1 dopamine receptor. Nature. 1990 Sep 6;347(6288):72-6.
3 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. (Target id: 218).