General Information of the Compound
Compound ID
CP0094223
Compound Name
6-Bromomethylene-3-naphthalen-1-yl-tetrahydro-pyran-2-one
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Synonyms
bromoenolactone
(E)-6-(Bromomethylene)-3-(1-naphthalenyl)tetrahydro-2H-pyran-2-one
(E)-6-(Bromomethylene)tetrahydro-3-(1-naphthalenyl)-2H-Pyran-2-one
2H-Pyran-2-one, 6-(bromomethylene)tetrahydro-3-(1-naphthalenyl)-, (E)-
6-(Bromomethylene)tetrahydro-3-(1-naphthaleneyl)-2H-pyran-2-one
6-Btnpo
88070-98-8
BEL
BTNP
BYUCSFWXCMTYOI-ZRDIBKRKSA-N
Bromoenol lactone
C16H13BrO2
CHEMBL6206
E-6-(Bromoethylene)tetrahydro-3-(1-naphthyl)-2H-pyran-2-one
HELSS
Haloenol lactone suicide substrate
SR-01000075707
bromoenol lactone
bromoenolactone
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Structure
Formula
C16H13BrO2
Molecular Weight
317.182
Canonical SMILES
Br\C=C1/CCC(C(=O)O1)c1cccc2ccccc12
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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+
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InChIKey
BYUCSFWXCMTYOI-ZRDIBKRKSA-N
CAS
88070-98-8
Physicochemical Property
logP
4.4967
Rotatable Bonds
1
Heavy Atom Count
19
Polar Areas
26.3
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
19

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 5940264
SID: 14923672
ChEMBL ID
CHEMBL6206
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01065, Serine/threonine-protein kinase mTOR
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL001056 MEF-1 [Mouse fibroblast]
 Cell Line Info 
Mus musculus (Mouse)  1
1
Potency = 14689.2 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( bromoenol lactone )
Drug Name bromoenol lactone
Target(s)
Short transient receptor potential channel 5 (TRPC5)
 Target Info 
Blocker (channel blocker)