Details of the Drug

General Information of Drug (ID: DMKQ0CA)

Drug Name

bromoenol lactone

Synonyms

Bromoenol lactone; HELSS; 88070-98-8; 6-Btnpo; BTNP; C16H13BrO2; CHEMBL6206; BEL; 6-(Bromomethylene)tetrahydro-3-(1-naphthaleneyl)-2H-pyran-2-one; Haloenol lactone suicide substrate; BYUCSFWXCMTYOI-ZRDIBKRKSA-N; (E)-6-(Bromomethylene)tetrahydro-3-(1-naphthalenyl)-2H-Pyran-2-one; (E)-6-(Bromomethylene)-3-(1-naphthalenyl)tetrahydro-2H-pyran-2-one; bromoenolactone; E-6-(Bromoethylene)tetrahydro-3-(1-naphthyl)-2H-pyran-2-one; 2H-Pyran-2-one, 6-(bromomethylene)tetrahydro-3-(1-naphthalenyl)-, (E)-; SR-01000075707; bromoenolactone

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

317.18

Logarithm of the Partition Coefficient (xlogp)

4.2

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C16H13BrO2
IUPAC Name: (6E)-6-(bromomethylidene)-3-naphthalen-1-yloxan-2-one
Canonical SMILES: C1C/C(=C\\Br)/OC(=O)C1C2=CC=CC3=CC=CC=C32
InChI: InChI=1S/C16H13BrO2/c17-10-12-8-9-15(16(18)19-12)14-7-3-5-11-4-1-2-6-13(11)14/h1-7,10,15H,8-9H2/b12-10+
InChIKey: BYUCSFWXCMTYOI-ZRDIBKRKSA-N

Cross-matching ID

PubChem CID: 5940264
CAS Number: 88070-98-8
TTD ID: D09YUL

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Fatty acid amide hydrolase (FAAH)	TTDP1UC	NOUNIPROTAC	Inhibitor	[2]
Short transient receptor potential channel 5 (TRPC5)	TT32NQ1	TRPC5_HUMAN	Blocker (channel blocker)	[3]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
85/88 kDa calcium-independent phospholipase A2 (PLA2G6)	OT5FL0WU	PLPL9_HUMAN	Gene/Protein Processing	[4]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Fatty acid amide hydrolase (FAAH)	DTT	NO-GeName	2.65E-01	0.02	0.1

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 5149).
2	Discovery and development of fatty acid amide hydrolase (FAAH) inhibitors. J Med Chem. 2008 Dec 11;51(23):7327-43.
3	Bromoenol lactone inhibits voltage-gated Ca2+ and transient receptor potential canonical channels. J Pharmacol Exp Ther. 2011 Nov;339(2):329-40.
4	-Nicotinamide Adenine Dinucleotide (-NAD) Inhibits ATP-Dependent IL-1 Release from Human Monocytic Cells. Int J Mol Sci. 2018 Apr 10;19(4):1126. doi: 10.3390/ijms19041126.