General Information of the Compound
Compound ID
CP0232134
Compound Name
N-(2-chlorophenyl)-N-methyl-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide
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Structure
Formula
C19H15ClN2O2S
Molecular Weight
370.861
Canonical SMILES
CN(C(=O)c1cc2CCOc3cccnc3-c2s1)c1ccccc1Cl
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InChI
InChI=1S/C19H15ClN2O2S/c1-22(14-6-3-2-5-13(14)20)19(23)16-11-12-8-10-24-15-7-4-9-21-17(15)18(12)25-16/h2-7,9,11H,8,10H2,1H3
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InChIKey
FWNWKYWPHOIMQC-UHFFFAOYSA-N
Physicochemical Property
logP
4.675
Rotatable Bonds
2
Heavy Atom Count
25
Polar Areas
42.43
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
25

"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: 57900289
SID: 163513096
ChEMBL ID
CHEMBL2322772
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: PT01045, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000048 PC-3 Homo sapiens (Human)  1
1
IC50 > 1000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 7 nM