Basic information about inhibitors

IPAD-DB ID	C01304
Name	PF-3084014
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 7 H 4 1 F 2 N 5 O
Molecular Weight	489.6 g/mol
IUPAC Name	2-[(6, 8-difluoro-1, 2, 3, 4-tetrahydronaphthalen-2-yl)amino]-N-[1-[1-(2, 2-dimethylpropylamino)-2-methylpropan-2-yl]imidazol-4-yl]pentanamide
InChI	InChI=1S/C27H41F2N5O/c1-7-8-23(32-20-10-9-18-11-19(28)12-22(29)21(18)13-20)25(35)33-24-14-34(17-31-24)27(5, 6)16-30-15-26(2, 3)4/h11-12, 14, 17, 20, 23, 30, 32H, 7-10, 13, 15-16H2, 1-6H3, (H, 33, 35)
InChIKey	VFCRKLWBYMDAED-UHFFFAOYSA-N
Canonical SMILES	CCCC(C(=O)NC1=CN(C=N1)C(C)(C)CNCC(C)(C)C)NC2CCC3=C(C2)C(=CC(=C3)F)F
PubChem CID	11670360
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	-
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	489.64
Hac(Computed by SwissADME)	35
Volume(Computed by ADMETlab 2.0)	509.969
Density(Computed by ADMETlab 2.0)	0.96
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	10
nHet(Computed by ADMETlab 2.0)	8
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	17
Flexibility(Computed by ADMETlab 2.0)	0.706
Stero Centers(Computed by ADMETlab 2.0)	2
LogS(Computed by ADMETlab 2.0)	-2.661
LogD(Computed by ADMETlab 2.0)	4.452

ADMET properties

logP(Computed by ADMETlab 2.0)	4.21
TPSA(Computed by SwissADME)	70.98
Hbond Acceptor(Computed by SwissADME)	6
Hbond Donor(Computed by SwissADME)	3
Rotatable Bonds(Computed by SwissADME)	12

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)	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)	-5.85

Druglikeness

Lipinski(Computed by SwissADME)	0
Ghose(Computed by SwissADME)	3
Veber(Computed by SwissADME)	1
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	0
Bioavailability Score(Computed by SwissADME)	0.55