Details of the Drug

General Information of Drug (ID: DM0WG4U)

Drug Name

BRL-55834

Synonyms

Brl-55834; Brl 55834; 131899-25-7; brl55834; SCHEMBL6369898; AC1L2Z70; DTXSID80157243; 3,4-Dihydro-2,2-dimethyl-4-(oxopiperidin-1-yl)-6-pentafluoroethyl-2H-1-benzopyran-3-ol; 2-Piperidinone, 1-(3,4-dihydro-3-hydroxy-2,2-dimethyl-6-(pentafluoroethyl)-2H-1-benzopyran-4-yl)-, (3S-trans)-

Indication

Disease Entry	ICD 11	Status	REF
Chronic obstructive pulmonary disease	CA22	Discontinued in Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

393.3

Logarithm of the Partition Coefficient (xlogp)

3

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C18H20F5NO3
IUPAC Name: 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydrochromen-4-yl]piperidin-2-one
Canonical SMILES: CC1([C@H]([C@@H](C2=C(O1)C=CC(=C2)C(C(F)(F)F)(F)F)N3CCCCC3=O)O)C
InChI: InChI=1S/C18H20F5NO3/c1-16(2)15(26)14(24-8-4-3-5-13(24)25)11-9-10(6-7-12(11)27-16)17(19,20)18(21,22)23/h6-7,9,14-15,26H,3-5,8H2,1-2H3/t14-,15+/m1/s1
InChIKey: ZSUFQZNGDIXQAD-CABCVRRESA-N

Cross-matching ID

PubChem CID: 131442
CAS Number: 131899-25-7
TTD ID: D0GT4N

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Potassium channel unspecific (KC)	TT1VOHK	NOUNIPROTAC	Opener	[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 800001581)
2	Comparison of the airways relaxant and hypotensive potencies of the potassium channel activators BRL 55834 and levcromakalim (BRL 38227) in vivo in guinea-pigs and rats. Br J Pharmacol. 1993 Aug;109(4):1133-9.