Details of the Drug

General Information of Drug (ID: DMN91EK)

Drug Name
SK&F-104856
Synonyms SK-104856
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 263.8
Logarithm of the Partition Coefficient (xlogp) 4.2
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C14H14ClNS
IUPAC Name
7-chloro-2-ethenyl-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene
Canonical SMILES
CN1CCC2=C(C=CC3=C2C(=C(S3)C=C)C1)Cl
InChI
InChI=1S/C14H14ClNS/c1-3-12-10-8-16(2)7-6-9-11(15)4-5-13(17-12)14(9)10/h3-5H,1,6-8H2,2H3
InChIKey
WKXSXFYQPCWZOS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
126225
CAS Number
136427-58-2
TTD ID
D0N7LZ

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]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Alpha-1D adrenergic receptor (ADRA1D) OTW2CD1O ADA1D_HUMAN Protein Interaction/Cellular Processes [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-1A (ADRA1A) DTT ADRA1A 9.43E-01 -0.03 -0.25
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 The alpha 1-adrenergic receptor that mediates smooth muscle contraction in human prostate has the pharmacological properties of the cloned human alpha 1c subtype. Mol Pharmacol. 1994 Apr;45(4):703-8.