General Information of the Compound
Compound ID
CP0478617
Compound Name
US9193726, 10
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Structure
Formula
C25H23F5N4O3
Molecular Weight
522.474
Canonical SMILES
C[C@@H]([C@@H]1CC[C@@H](O1)c1cc(F)c(c(F)c1)C(F)(F)F)N1CCn2c(ccc(-n3cnc(C)c3)c2=O)C1=O
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InChI
InChI=1S/C25H23F5N4O3/c1-13-11-32(12-31-13)18-3-4-19-24(36)33(7-8-34(19)23(18)35)14(2)20-5-6-21(37-20)15-9-16(26)22(17(27)10-15)25(28,29)30/h3-4,9-12,14,20-21H,5-8H2,1-2H3/t14-,20-,21+/m0/s1
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InChIKey
PBCQGLLRQCGBRF-SZFUDVHCSA-N
Physicochemical Property
logP
4.40402
Rotatable Bonds
4
Heavy Atom Count
37
Polar Areas
69.36
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
37

"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: 73388369
ChEMBL ID
CHEMBL3942982
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: PT06014, Presenilin-1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 3.34 nM
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