Details of the Drug

General Information of Drug (ID: DMRADBU)

Drug Name
SK&F-104078
Synonyms SK-104078
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 279.8
Logarithm of the Partition Coefficient (xlogp) 4.4
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C16H22ClNO
IUPAC Name
6-chloro-3-methyl-9-(3-methylbut-2-enoxy)-1,2,4,5-tetrahydro-3-benzazepine
Canonical SMILES
CC(=CCOC1=C2CCN(CCC2=C(C=C1)Cl)C)C
InChI
InChI=1S/C16H22ClNO/c1-12(2)8-11-19-16-5-4-15(17)13-6-9-18(3)10-7-14(13)16/h4-5,8H,6-7,9-11H2,1-3H3
InChIKey
MBYSTKNEMJZSIK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
122295
ChEBI ID
CHEMBL114166
CAS Number
110857-22-2
TTD ID
D08OWQ
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Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adrenergic receptor alpha-1A (ADRA1A) TTNGILX ADA1A_HUMAN Inhibitor [1]
Adrenergic receptor alpha-1B (ADRA1B) TTBRKXS ADA1B_HUMAN Inhibitor [1]
Adrenergic receptor alpha-1D (ADRA1D) TT34BHT ADA1D_HUMAN Inhibitor [1]
Adrenergic receptor alpha-2A (ADRA2A) TTWG9A4 ADA2A_HUMAN Inhibitor [2]
Adrenergic receptor alpha-2B (ADRA2B) TTWM4TY ADA2B_HUMAN Inhibitor [2]
Adrenergic receptor alpha-2C (ADRA2C) TT2NUT5 ADA2C_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Adrenergic receptor alpha-2C (ADRA2C) DTT ADRA2C 1.76E-01 -0.06 -0.28
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Alpha- and beta-adrenoceptors: from the gene to the clinic. 2. Structure-activity relationships and therapeutic applications. J Med Chem. 1995 Sep 15;38(19):3681-716.
2 Alpha- and beta-adrenoceptors: from the gene to the clinic. 1. Molecular biology and adrenoceptor subclassification. J Med Chem. 1995 Sep 1;38(18):3415-44.