Basic information about inhibitors

IPAD-DB ID	C00090
Name	AZD-3839
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 4 H 1 6 F 3 N 5
Molecular Weight	431.4 g/mol
IUPAC Name	(3S)-3-[2-(difluoromethyl)pyridin-4-yl]-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine
InChI	InChI=1S/C24H16F3N5/c25-19-6-2-5-18-21(19)23(28)32-24(18, 17-7-8-31-20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15/h1-13, 22H, (H2, 28, 32)/t24-/m0/s1
InChIKey	MRXBCEQZNKUUIP-DEOSSOPVSA-N
Canonical SMILES	C1=CC(=CC(=C1)C2(C3=C(C(=CC=C3)F)C(=N2)N)C4=CC(=NC=C4)C(F)F)C5=CN=CN=C5
PubChem CID	46202416
DrugBank Accession Number	DB12368
CAS Registry Number	1227163-84-9

Biological activity data

Ki	-
EC50	-
IC50	16.7 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)	431.41
Hac(Computed by SwissADME)	32
Volume(Computed by ADMETlab 2.0)	419.79
Density(Computed by ADMETlab 2.0)	1.027
nRing(Computed by ADMETlab 2.0)	5
MaxRing(Computed by ADMETlab 2.0)	9
nHet(Computed by ADMETlab 2.0)	8
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	29
Flexibility(Computed by ADMETlab 2.0)	0.138
Stero Centers(Computed by ADMETlab 2.0)	1
LogS(Computed by ADMETlab 2.0)	-3.94
LogD(Computed by ADMETlab 2.0)	3.188

ADMET properties

logP(Computed by ADMETlab 2.0)	2.564
TPSA(Computed by SwissADME)	77.05
Hbond Acceptor(Computed by SwissADME)	7
Hbond Donor(Computed by SwissADME)	1
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)	Yes
CYP2C19 Inhibitor(Computed by SwissADME)	Yes
CYP2C9 Inhibitor(Computed by SwissADME)	Yes
CYP2D6 Inhibitor(Computed by SwissADME)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-6.65

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