General Information of the Compound
Compound ID
CP0948852
Compound Name
2-(1,3-Dihydro-isoindol-2-yl)-5-(3-methoxy-4-methoxymethyl-phenyl)-benzoxazole
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Structure
Formula
C24H22N2O3
Molecular Weight
386.451
Canonical SMILES
COCc1ccc(-c2ccc3oc(N4Cc5ccccc5C4)nc3c2)cc1OC
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InChI
InChI=1S/C24H22N2O3/c1-27-15-20-8-7-17(12-23(20)28-2)16-9-10-22-21(11-16)25-24(29-22)26-13-18-5-3-4-6-19(18)14-26/h3-12H,13-15H2,1-2H3
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InChIKey
XFDDBQQVCVLOPJ-UHFFFAOYSA-N
Physicochemical Property
logP
5.17
Rotatable Bonds
5
Heavy Atom Count
29
Polar Areas
47.73
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
29

"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: 68657280
ChEMBL ID
CHEMBL3217942
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: PT01099, Fatty-acid amide hydrolase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 13 nM
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