Basic information about inhibitors

IPAD-DB ID	S01274
Name	Umibecestat
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 1 9 H 1 5 C l F 7 N 5 O 2
Molecular Weight	513.8 g/mol
IUPAC Name	N-[6-[(3R, 6R)-5-amino-3, 6-dimethyl-6-(trifluoromethyl)-2H-1, 4-oxazin-3-yl]-5-fluoropyridin-2-yl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide
InChI	InChI=1S/C19H15ClF7N5O2/c1-16(7-34-17(2, 15(28)32-16)19(25, 26)27)13-10(21)3-4-11(30-13)31-14(33)12-9(20)5-8(6-29-12)18(22, 23)24/h3-6H, 7H2, 1-2H3, (H2, 28, 32)(H, 30, 31, 33)/t16-, 17+/m0/s1
InChIKey	PSBBWFNMHDUTRH-DLBZAZTESA-N
Canonical SMILES	CC1(COC(C(=N1)N)(C)C(F)(F)F)C2=C(C=CC(=N2)NC(=O)C3=C(C=C(C=N3)C(F)(F)F)Cl)F
PubChem CID	88602735
DrugBank Accession Number	-
CAS Registry Number	-

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
Research Models
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	513.8
Hac(Computed by SwissADME)	34
Volume(Computed by ADMETlab 2.0)	420.667
Density(Computed by ADMETlab 2.0)	1.22
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	15
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	21
Flexibility(Computed by ADMETlab 2.0)	0.238
Stero Centers(Computed by ADMETlab 2.0)	2
LogS(Computed by ADMETlab 2.0)	-3.518
LogD(Computed by ADMETlab 2.0)	3.588

ADMET properties

logP(Computed by ADMETlab 2.0)	3.457
TPSA(Computed by SwissADME)	102.49
Hbond Acceptor(Computed by SwissADME)	12
Hbond Donor(Computed by SwissADME)	2
Rotatable Bonds(Computed by SwissADME)	6

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)	No
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-7.35

Druglikeness

Lipinski(Computed by SwissADME)	1
Ghose(Computed by SwissADME)	2
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	1
Bioavailability Score(Computed by SwissADME)	0.55