Basic information about inhibitors

IPAD-DB ID	S01266
Name	5-(benzylamino)pentyl(2, 6-dichloropyridin-4-yl)carbamate
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 1 8 H 2 1 C l 2 N 3 O 2
Molecular Weight	382.3 g/mol
IUPAC Name	5-(benzylamino)pentyl N-(2, 6-dichloropyridin-4-yl)carbamate
InChI	InChI=1S/C18H21Cl2N3O2/c19-16-11-15(12-17(20)23-16)22-18(24)25-10-6-2-5-9-21-13-14-7-3-1-4-8-14/h1, 3-4, 7-8, 11-12, 21H, 2, 5-6, 9-10, 13H2, (H, 22, 23, 24)
InChIKey	KCHQKPAJDQOEDE-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C(C=C1)CNCCCCCOC(=O)NC2=CC(=NC(=C2)Cl)Cl
PubChem CID	145958077
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50
IC50	0.153±0.016 μM(hAChE), 4.59±0.44μM(hBChE), 24.1±1.2 μM(T67), 20.8±1.1 μM(HeLa)
Inhibition	99.0±0.2%(EeAChE, 3.0μM), 95.0±0.9%(eqBChE, 30μM), 26.5±1.2%(Aβ42 aggregation)
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	Butyrylcholinesterase (BChE)
Effects	Possesses a good inhibitory potency toward hAChE, with a good selectivity against hBChE and it is also able of inhibiting the Aβ42 self-aggregation, possessed quite low toxicity against human astrocytoma T67 and HeLa cell lines
Research Models	Molecular modeling study, in human astrocytoma T67 and HeLa cell lines
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	382.28
Hac(Computed by SwissADME)	25
Volume(Computed by ADMETlab 2.0)	365.309
Density(Computed by ADMETlab 2.0)	1.043
nRing(Computed by ADMETlab 2.0)	2
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	7
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	14
Flexibility(Computed by ADMETlab 2.0)	0.714
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-3.47
LogD(Computed by ADMETlab 2.0)	3.431

ADMET properties

logP(Computed by ADMETlab 2.0)	4.03
TPSA(Computed by SwissADME)	63.25
Hbond Acceptor(Computed by SwissADME)	4
Hbond Donor(Computed by SwissADME)	2
Rotatable Bonds(Computed by SwissADME)	11

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	Yes
P-gp Substrate(Computed by SwissADME)	No
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)	-5.44

Druglikeness

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