General Information of the Compound
Compound ID
CP0264622
Compound Name
Anzemet Cinv
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Formula
C19H20N2O3
Molecular Weight
324.38
Canonical SMILES
O=C(O[C@H]1C[C@H]2C[C@@H]3C[C@@H](C1)N2CC3=O)c1c[nH]c2ccccc12
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InChI
InChI=1S/C19H20N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,20H,5-8,10H2/t11-,12-,13+,14+
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InChIKey
UKTAZPQNNNJVKR-KJGYPYNMSA-N
CAS
115956-12-2
Physicochemical Property
logP
2.519
Rotatable Bonds
2
Heavy Atom Count
24
Polar Areas
62.4
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
24

"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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ChEMBL ID
CHEMBL2368925
DrugBank ID
DB00757
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: PT00897, Potassium voltage-gated channel subfamily H member 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 5950 nM
   TI
   LI
   LO
   TS
CL000083 MCF-7 Homo sapiens (Human)  1
1
IC50 = 6025.6 nM
   TI
   LI
   LO
   TS
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 12022.64 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 12022.64 nM