Basic information about inhibitors

IPAD-DB ID	D01395
Name	ALZ-801
Category	Drugs
2D Structure
3D Structure
Molecular Formula	C 8 H 1 8 N 2 O 4 S
Molecular Weight	238.31 g/mol
IUPAC Name	3-[[(2S)-2-amino-3-methylbutanoyl]amino]propane-1-sulfonic acid
InChI	InChI=1S/C8H18N2O4S/c1-6(2)7(9)8(11)10-4-3-5-15(12,13)14/h6-7H,3-5,9H2,1-2H3,(H,10,11)(H,12,13,14)/t7-/m0/s1
InChIKey	NRZRFNYKMSAZBI-ZETCQYMHSA-N
Canonical SMILES	CC(C)C(C(=O)NCCCS(=O)(=O)O)N
PubChem CID	25008296
DrugBank Accession Number	-
CAS Registry Number	1034190-08-3

Biological activity data

Ki
EC50
IC50
Inhibition
Toxicity
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ
Effects	Inhibit Aβ, favorable safety profile
Research Models	In C57BL/6 mice
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	238.3
Hac(Computed by SwissADME)	15
Volume(Computed by ADMETlab 2.0)	219.951
Density(Computed by ADMETlab 2.0)	1.083
nRing(Computed by ADMETlab 2.0)	0
MaxRing(Computed by ADMETlab 2.0)	0
nHet(Computed by ADMETlab 2.0)	7
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	3
Flexibility(Computed by ADMETlab 2.0)	2.333
Stero Centers(Computed by ADMETlab 2.0)	1
LogS(Computed by ADMETlab 2.0)	-0.205
LogD(Computed by ADMETlab 2.0)	-2.267

ADMET properties

logP(Computed by ADMETlab 2.0)	-2.419
TPSA(Computed by SwissADME)	117.87
Hbond Acceptor(Computed by SwissADME)	5
Hbond Donor(Computed by SwissADME)	3
Rotatable Bonds(Computed by SwissADME)	7

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
P-gp Substrate(Computed by SwissADME)	No
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)	-9.91

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)	1
Bioavailability Score(Computed by SwissADME)	0.55