General Information of the Compound
Compound ID
CP0371982
Compound Name
7-methoxy-2-p-tolyl-4H-chromene-4-thione
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Synonyms
7-methoxy-2-p-tolyl-4H-chromene-4-thione
CHEMBL597716
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Structure
Formula
C17H14O2S
Molecular Weight
282.364
Canonical SMILES
COc1ccc2c(c1)oc(cc2=S)-c1ccc(C)cc1
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InChI
InChI=1S/C17H14O2S/c1-11-3-5-12(6-4-11)15-10-17(20)14-8-7-13(18-2)9-16(14)19-15/h3-10H,1-2H3
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InChIKey
HJUOMZBCQPCXHZ-UHFFFAOYSA-N
Physicochemical Property
logP
5.14631
Rotatable Bonds
2
Heavy Atom Count
20
Polar Areas
22.37
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
20

"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: 46232008
ChEMBL ID
CHEMBL597716
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: PT01362, Amine oxidase [flavin-containing] B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4 Trichoplusia ni (Cabbage looper)  1
1
IC50 = 7610 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 7-methoxy-2-p-tolyl-4H-chromene-4-thione )
Drug Name 7-methoxy-2-p-tolyl-4H-chromene-4-thione
Target(s)
Monoamine oxidase type B (MAO-B)
Inhibitor