Basic information about inhibitors

IPAD-DB ID	C01367
Name	GRL-8234
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 3 6 H 4 2 N 4 O 6 S
Molecular Weight	658.8 g/mol
IUPAC Name	3-N-[(2S, 3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1, 3-dicarboxamide
InChI	InChI=1S/C36H42N4O6S/c1-25(28-15-9-6-10-16-28)38-35(42)29-20-30(22-31(21-29)40(2)47(4, 44)45)36(43)39-33(19-26-12-7-5-8-13-26)34(41)24-37-23-27-14-11-17-32(18-27)46-3/h5-18, 20-22, 25, 33-34, 37, 41H, 19, 23-24H2, 1-4H3, (H, 38, 42)(H, 39, 43)/t25-, 33+, 34-/m1/s1
InChIKey	HIQWWDCRULXYDF-SWROZOJRSA-N
Canonical SMILES	CC(C1=CC=CC=C1)NC(=O)C2=CC(=CC(=C2)N(C)S(=O)(=O)C)C(=O)NC(CC3=CC=CC=C3)C(CNCC4=CC(=CC=C4)OC)O
PubChem CID	24882306
DrugBank Accession Number	-
CAS Registry Number	913071-81-5

Biological activity data

Ki	-
EC50	-
IC50	1.8 nM(BACE-1)
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	PASS
Target Protein	β-site amyloid precursor protein cleaving enzyme 1 (BACE1)
Effects	(1) The injected GRL-8234 effectively enters the brain and rapidly decreases soluble Aβ in the brain of Tg2576 mice,
Research Models	Tg2576 transgenic mice
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	658.81
Hac(Computed by SwissADME)	47
Volume(Computed by ADMETlab 2.0)	675.313
Density(Computed by ADMETlab 2.0)	0.975
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	11
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	28
Flexibility(Computed by ADMETlab 2.0)	0.607
Stero Centers(Computed by ADMETlab 2.0)	3
LogS(Computed by ADMETlab 2.0)	-4.337
LogD(Computed by ADMETlab 2.0)	2.905

ADMET properties

logP(Computed by ADMETlab 2.0)	3.438
TPSA(Computed by SwissADME)	145.45
Hbond Acceptor(Computed by SwissADME)	7
Hbond Donor(Computed by SwissADME)	4
Rotatable Bonds(Computed by SwissADME)

Pharmacokinetics

GI Absorption(Computed by SwissADME)	Low
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)	Yes
CYP2C9 Inhibitor(Computed by SwissADME)	Yes
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-7.51

Druglikeness

Lipinski(Computed by SwissADME)	1
Ghose(Computed by SwissADME)	3
Veber(Computed by SwissADME)	2
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	2
Bioavailability Score(Computed by SwissADME)	0.55