General Information of Drug (ID: DMQVOSU)

Drug Name
4-(1H-indol-4-yloxy)-1-(isopropylamino)butan-2-ol
Synonyms CHEMBL412022; 4-(1H-indol-4-yloxy)-1-(isopropylamino)butan-2-ol
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 262.35
Logarithm of the Partition Coefficient (xlogp) 2.1
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C15H22N2O2
IUPAC Name
4-(1H-indol-4-yloxy)-1-(propan-2-ylamino)butan-2-ol
Canonical SMILES
CC(C)NCC(CCOC1=CC=CC2=C1C=CN2)O
InChI
InChI=1S/C15H22N2O2/c1-11(2)17-10-12(18)7-9-19-15-5-3-4-14-13(15)6-8-16-14/h3-6,8,11-12,16-18H,7,9-10H2,1-2H3
InChIKey
DJWOTJGQRBWXIN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44433256
TTD ID
D0K6XD

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 1A receptor (HTR1A) TTSQIFT 5HT1A_HUMAN Inhibitor [1]
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
5-HT 1A receptor (HTR1A) DTT HTR1A 2.18E-01 -0.11 -0.51
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Indoloxypropanolamine analogues as 5-HT(1A) receptor antagonists. Bioorg Med Chem Lett. 2007 Oct 15;17(20):5600-4.