Basic information about inhibitors

IPAD-DB ID	C01301
Name	BMS-299897
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 4 H 2 1 C l F 3 N O 4 S
Molecular Weight	511.9 g/mol
IUPAC Name	4-[2-[(1R)-1-(N-(4-chlorophenyl)sulfonyl-2, 5-difluoroanilino)ethyl]-5-fluorophenyl]butanoic acid
InChI	InChI=1S/C24H21ClF3NO4S/c1-15(21-11-7-18(26)13-16(21)3-2-4-24(30)31)29(23-14-19(27)8-12-22(23)28)34(32, 33)20-9-5-17(25)6-10-20/h5-15H, 2-4H2, 1H3, (H, 30, 31)/t15-/m1/s1
InChIKey	IZAOBRWCUGOKNH-OAHLLOKOSA-N
Canonical SMILES	CC(C1=C(C=C(C=C1)F)CCCC(=O)O)N(C2=C(C=CC(=C2)F)F)S(=O)(=O)C3=CC=C(C=C3)Cl
PubChem CID	11249248
DrugBank Accession Number	-
CAS Registry Number	290315-45-6

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)	511.94
Hac(Computed by SwissADME)	34
Volume(Computed by ADMETlab 2.0)	469.707
Density(Computed by ADMETlab 2.0)	1.088
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	10
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	21
Flexibility(Computed by ADMETlab 2.0)	0.429
Stero Centers(Computed by ADMETlab 2.0)	1
LogS(Computed by ADMETlab 2.0)	-5.927
LogD(Computed by ADMETlab 2.0)	3.609

ADMET properties

logP(Computed by ADMETlab 2.0)	5.472
TPSA(Computed by SwissADME)	83.06
Hbond Acceptor(Computed by SwissADME)	7
Hbond Donor(Computed by SwissADME)	1
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)	-5.47

Druglikeness

Lipinski(Computed by SwissADME)	2
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)	0.56