Details of the Drug

General Information of Drug (ID: DM15QL9)

Drug Name
ROXINDOLE
Synonyms
Roxindole; 112192-04-8; UNII-43227SMS0O; 3-(4-(3,6-Dihydro-4-phenyl-1(2H)-pyridinyl)butyl)-1H-indol-5-ol; 3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indol-5-ol; CHEMBL431367; CHEBI:48558; 43227SMS0O; NCGC00025216-01; 3-[4-(4-phenyl-3,6-dihydropyridin-1(2H)-yl)butyl]-1H-indol-5-ol; DSSTox_RID_80082; DSSTox_CID_23895; DSSTox_GSID_43895; roxindol; roxindole[inn]; Roxindole [INN]; CAS-112192-04-8; roxindolum; Tocris-1559; AC1Q7AGH; GTPL52; AC1L55YV; SCHEMBL49673; DTXSID5043895; 119742-13-1 (mesylate); ZINC1548439
Indication
Disease Entry ICD 11 Status REF
Psychotic disorder 6A20-6A25 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 346.5
Logarithm of the Partition Coefficient (xlogp) 4.6
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C23H26N2O
IUPAC Name
3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indol-5-ol
Canonical SMILES
C1CN(CC=C1C2=CC=CC=C2)CCCCC3=CNC4=C3C=C(C=C4)O
InChI
InChI=1S/C23H26N2O/c26-21-9-10-23-22(16-21)20(17-24-23)8-4-5-13-25-14-11-19(12-15-25)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,24,26H,4-5,8,12-15H2
InChIKey
HGEYJZMMUGWEOT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
219050
ChEBI ID
CHEMBL431367
CAS Number
112192-04-8
TTD ID
D01GEB
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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 Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Psychotic disorder
ICD Disease Classification 6A20-6A25
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: 52).
2 Indolebutylamines as selective 5-HT(1A) agonists. J Med Chem. 2004 Sep 9;47(19):4677-83.