Basic information about inhibitors

IPAD-DB ID	C00128
Name	AZD-3293
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 6 H 2 8 N 4 O
Molecular Weight	412.5 g/mol
IUPAC Name	-
InChI	InChI=1S/C26H28N4O/c1-4-5-18-12-21(16-28-15-18)19-6-7-20-14-25(10-8-22(31-3)9-11-25)26(23(20)13-19)29-17(2)24(27)30-26/h6-7, 12-13, 15-16, 22H, 8-11, 14H2, 1-3H3, (H2, 27, 30)/t22?, 25?, 26-/m0/s1
InChIKey	WKDNQONLGXOZRG-BOPKNSRXSA-N
Canonical SMILES	CC#CC1=CC(=CN=C1)C2=CC3=C(CC4(C35N=C(C(=N5)N)C)CCC(CC4)OC)C=C2
PubChem CID	67979346
DrugBank Accession Number	DB14814
CAS Registry Number	1383982-64-6

Biological activity data

Ki	-
EC50	-
IC50	2.2 nM(BACE-1)
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	β-site amyloid precursor protein cleaving enzyme 1 (BACE1)
Effects	-
Research Models	-
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	412.53
Hac(Computed by SwissADME)	31
Volume(Computed by ADMETlab 2.0)	441.882
Density(Computed by ADMETlab 2.0)	0.933
nRing(Computed by ADMETlab 2.0)	5
MaxRing(Computed by ADMETlab 2.0)	9
nHet(Computed by ADMETlab 2.0)	5
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	29
Flexibility(Computed by ADMETlab 2.0)	0.069
Stero Centers(Computed by ADMETlab 2.0)	1
LogS(Computed by ADMETlab 2.0)	-3.366
LogD(Computed by ADMETlab 2.0)	3.684

ADMET properties

logP(Computed by ADMETlab 2.0)	3.861
TPSA(Computed by SwissADME)	72.86
Hbond Acceptor(Computed by SwissADME)	4
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	Yes
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)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-6.7

Druglikeness

Lipinski(Computed by SwissADME)	0
Ghose(Computed by SwissADME)	1
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	0
Bioavailability Score(Computed by SwissADME)	0.55