Details of the Drug

General Information of Drug (ID: DMDOPVM)

Drug Name
3-Butyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-6-ol
Synonyms CHEMBL132112; 3-Butyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-6-ol; ZINC13728506; BDBM50003343
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) 219.32
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C14H21NO
IUPAC Name
3-butyl-1,2,4,5-tetrahydro-3-benzazepin-6-ol
Canonical SMILES
CCCCN1CCC2=C(CC1)C(=CC=C2)O
InChI
InChI=1S/C14H21NO/c1-2-3-9-15-10-7-12-5-4-6-14(16)13(12)8-11-15/h4-6,16H,2-3,7-11H2,1H3
InChIKey
LLOMAHVTVGHSNN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10376148
TTD ID
D0P6LN

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]
Dopamine D2 receptor (D2R) TTEX248 DRD2_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 1.49E-05 -0.22 -0.58
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 6-Hydroxy-3-n-propyl-2,3,4,5-tetrahydro-1H-3-benzazepine and analogs: new centrally acting 5-HT1A receptor agonists. J Med Chem. 1992 Oct 30;35(22):3984-90.