Details of the Drug

General Information of Drug (ID: DMBZ7SF)

Drug Name
SIM-6080
Synonyms N1,N2-Dimethyl-N1-[3,3-di(4-fluorophenyl)propyl]-N2-(3,4,5-trimethoxybenzyl)ethylenediamine
Indication
Disease Entry ICD 11 Status REF
Angina pectoris BA40 Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 498.6
Logarithm of the Partition Coefficient (xlogp) 5.7
Rotatable Bond Count (rotbonds) 13
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C29H36F2N2O3
IUPAC Name
N-[3,3-bis(4-fluorophenyl)propyl]-N,N'-dimethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]ethane-1,2-diamine
Canonical SMILES
CN(CCC(C1=CC=C(C=C1)F)C2=CC=C(C=C2)F)CCN(C)CC3=CC(=C(C(=C3)OC)OC)OC
InChI
InChI=1S/C29H36F2N2O3/c1-32(16-17-33(2)20-21-18-27(34-3)29(36-5)28(19-21)35-4)15-14-26(22-6-10-24(30)11-7-22)23-8-12-25(31)13-9-23/h6-13,18-19,26H,14-17,20H2,1-5H3
InChIKey
NOMSFNRBXCWAIE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
602534
CAS Number
118790-68-4
TTD ID
D0DM5A

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Calcium channel unspecific (CaC) TT5HONZ NOUNIPROTAC Blocker [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800000149)
2 Determination of the calcium antagonist SIM6080 and its N- and O-demethylated metabolites in plasma, urine and tissues by high-performance liquid chromatography. J Chromatogr B Biomed Appl. 1996 Feb 9;676(1):77-85.