Details of the Drug

General Information of Drug (ID: DMOCMXH)

Drug Name

FLOSATIDIL

Synonyms

Flosatidil; SL-85.1016-08; N-[2-(Dimethylamino)ethyl]-N-[2-[N-[2-(methylthio)phenyl]-N-(3-trifluoromethylbenzyl)amino]-2-oxoethyl]carbamic acid 2-methylpropyl ester

Indication

Disease Entry	ICD 11	Status	REF
Angina pectoris	BA40	Discontinued in Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

525.6

Logarithm of the Partition Coefficient (xlogp)

5.5

Rotatable Bond Count (rotbonds)

12

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C26H34F3N3O3S
IUPAC Name: 2-methylpropyl N-[2-(dimethylamino)ethyl]-N-[2-[2-methylsulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]-2-oxoethyl]carbamate
Canonical SMILES: CC(C)COC(=O)N(CCN(C)C)CC(=O)N(CC1=CC(=CC=C1)C(F)(F)F)C2=CC=CC=C2SC
InChI: InChI=1S/C26H34F3N3O3S/c1-19(2)18-35-25(34)31(14-13-30(3)4)17-24(33)32(22-11-6-7-12-23(22)36-5)16-20-9-8-10-21(15-20)26(27,28)29/h6-12,15,19H,13-14,16-18H2,1-5H3
InChIKey: MJOGWNMYQLVUOU-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 216223
CAS Number: 113593-34-3
TTD ID: D0TX8Z

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Calcium channel unspecific (CaC)	TT5HONZ	NOUNIPROTAC	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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 800005965)
2	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015