General Information of the Compound
Compound ID
CP0759579
Compound Name
(S)-3-chloro-7-(5-fluoropyridin-3-yl)-5'H-spiro[chromeno[2,3-c]pyridine-5,4'-oxazol]-2'-amine
    Show/Hide
Structure
Formula
C19H12ClFN4O2
Molecular Weight
382.782
Canonical SMILES
NC1=N[C@@]2(CO1)c1cc(-c3cncc(F)c3)ccc1Oc1cnc(Cl)cc12
    Show/Hide
InChI
InChI=1S/C19H12ClFN4O2/c20-17-5-14-16(8-24-17)27-15-2-1-10(11-3-12(21)7-23-6-11)4-13(15)19(14)9-26-18(22)25-19/h1-8H,9H2,(H2,22,25)/t19-/m0/s1
    Show/Hide
InChIKey
PDVQPGWZOJGAII-IBGZPJMESA-N
Physicochemical Property
logP
3.6303
Rotatable Bonds
1
Heavy Atom Count
27
Polar Areas
82.62
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
27

"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: 86658490
ChEMBL ID
CHEMBL4288556
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 = 4700 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 320 nM