General Information of the Compound
Compound ID
CP0731119
Compound Name
(S)-3-chloro-7-(5-(prop-1-ynyl)pyridin-3-yl)-5'H-spiro[chromeno[2,3-c]pyridine-5,4'-oxazol]-2'-amine
    Show/Hide
Structure
Formula
C22H15ClN4O2
Molecular Weight
402.841
Canonical SMILES
CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(COC(N)=N2)c2cc(Cl)ncc2O3)c1
    Show/Hide
InChI
InChI=1S/C22H15ClN4O2/c1-2-3-13-6-15(10-25-9-13)14-4-5-18-16(7-14)22(12-28-21(24)27-22)17-8-20(23)26-11-19(17)29-18/h4-11H,12H2,1H3,(H2,24,27)/t22-/m0/s1
    Show/Hide
InChIKey
KXPRSWMVVLRBHZ-QFIPXVFZSA-N
Physicochemical Property
logP
3.8626
Rotatable Bonds
1
Heavy Atom Count
29
Polar Areas
82.62
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 145981023
ChEMBL ID
CHEMBL4280656
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: PT01020, Beta-secretase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 120 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 13 nM