General Information of the Compound
Compound ID
CP0165618
Compound Name
BDBM143220
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Synonyms
example 25 (US8940748)
verubecestat
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Structure
Formula
C17H17F2N5O3S
Molecular Weight
409.418
Canonical SMILES
CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
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InChI
InChI=1S/C17H17F2N5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1
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InChIKey
YHYKUSGACIYRML-KRWDZBQOSA-N
CAS
1286770-55-5
Physicochemical Property
logP
1.62687
Rotatable Bonds
3
Heavy Atom Count
28
Polar Areas
115.25
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
28

"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: 51352361
SID: 121271204
ChEMBL ID
CHEMBL3301601
DrugBank ID
DB12285
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 = 4 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 0.4 nM
2 IC50 = 1.9 nM
3 IC50 = 2.2 nM
4 IC50 = 20.7 nM
5 IC50 = 85 nM
6 Ki = 1.753 nM
7 Ki = 2 nM
8 Ki = 2.2 nM
9 Ki = 4.88 nM
Protein ID: PT00897, Potassium voltage-gated channel subfamily H member 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 2200 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( verubecestat )
Drug Name verubecestat
Indication
Alzheimer disease
Phase 3
Target(s)
Beta-secretase 1 (BACE1)
Inhibitor