Basic information about inhibitors

IPAD-DB ID	D01397
Name	Verubecestat
Category	Drugs
2D Structure
3D Structure
Molecular Formula	C 1 7 H 1 7 F 2 N 5 O 3 S
Molecular Weight	409.4 g/mol
IUPAC Name	N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
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
InChIKey	YHYKUSGACIYRML-KRWDZBQOSA-N
Canonical SMILES	CC1(CS(=O)(=O)N(C(=N1)N)C)C2=C(C=CC(=C2)NC(=O)C3=NC=C(C=C3)F)F
PubChem CID	51352361
DrugBank Accession Number	DB12285
CAS Registry Number	1286770-55-5

Biological activity data

Ki
EC50
IC50
Inhibition
Toxicity
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	β-site amyloid precursor protein cleaving enzyme 1 (BACE1)
Effects	Inhibit BACE1
Research Models	Pharmacokinetic study, in SD rats
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	409.41
Hac(Computed by SwissADME)	28
Volume(Computed by ADMETlab 2.0)	367.826
Density(Computed by ADMETlab 2.0)	1.112
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	3
nHet(Computed by ADMETlab 2.0)	11
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	21
Flexibility(Computed by ADMETlab 2.0)	0.19
Stero Centers(Computed by ADMETlab 2.0)	1
LogS(Computed by ADMETlab 2.0)	-3.495
LogD(Computed by ADMETlab 2.0)	1.057

ADMET properties

logP(Computed by ADMETlab 2.0)	1.841
TPSA(Computed by SwissADME)	126.13
Hbond Acceptor(Computed by SwissADME)	7
Hbond Donor(Computed by SwissADME)	2
Rotatable Bonds(Computed by SwissADME)	4

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
P-gp Substrate(Computed by SwissADME)	Yes
CYP1A2 Inhibitor(Computed by SwissADME)	No
CYP2C19 Inhibitor(Computed by SwissADME)	No
CYP2C9 Inhibitor(Computed by SwissADME)	No
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-8.38

Druglikeness

Lipinski(Computed by SwissADME)	0
Ghose(Computed by SwissADME)	0
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	0
Bioavailability Score(Computed by SwissADME)	0.55