Details of the Drug

General Information of Drug (ID: DMB6T7K)

Drug Name
Siramesine
Synonyms
Siramesine; 147817-50-3; Lu-28-179; UNII-3IX8CWR24V; Lu 28-179; Siramesine(Lu 28-179); 3IX8CWR24V; CHEMBL61479; 1'-(4-(1-(4-fluorophenyl)-1H-indol-3-yl)butyl)-3H-spiro[isobenzofuran-1,4'-piperidine]; Siramesine [INN]; SCHEMBL2090079; QCR-66; C30H31FN2O; EX-A355; DTXSID90163810; XWAONOGAGZNUSF-UHFFFAOYSA-N; ZINC1533883; BCP08745; 4042AH; BDBM50035105; AKOS027251054; CS-1920; API0014138; NCGC00370727-06; HY-14221; 163630-80-6; 1'-(4-(1-(p-Fluorophenyl)indol-3-yl)butyl)spiro(phthalan-1,4'-piperidine)
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 454.6
Logarithm of the Partition Coefficient (xlogp) 6
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C30H31FN2O
IUPAC Name
1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine]
Canonical SMILES
C1CN(CCC12C3=CC=CC=C3CO2)CCCCC4=CN(C5=CC=CC=C54)C6=CC=C(C=C6)F
InChI
InChI=1S/C30H31FN2O/c31-25-12-14-26(15-13-25)33-21-23(27-9-2-4-11-29(27)33)7-5-6-18-32-19-16-30(17-20-32)28-10-3-1-8-24(28)22-34-30/h1-4,8-15,21H,5-7,16-20,22H2
InChIKey
XWAONOGAGZNUSF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9829526
CAS Number
147817-50-3
DrugBank ID
DB06555
TTD ID
D0XK2K

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]
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 Sigma ligands with subnanomolar affinity and preference for the sigma 2 binding site. 1. 3-(omega-aminoalkyl)-1H-indoles. J Med Chem. 1995 May 26;38(11):1998-2008.