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]
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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

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]

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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.