Basic information about inhibitors

IPAD-DB ID	S00077
Name	Ethyl 5-amino-4-(2-chloroquinolin-3-yl)-2-methyl-6, 7, 8, 9-tetrahydro-4H-pyrano [2, 3-b]quinoline-3-carboxylate
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 2 5 H 2 4 C l N 3 O 3
Molecular Weight	449.9 g/mol
IUPAC Name	ethyl 5-amino-4-(2-chloroquinolin-3-yl)-2-methyl-6, 7, 8, 9-tetrahydro-4H-pyrano[2, 3-b]quinoline-3-carboxylate
InChI	InChI=1S/C25H24ClN3O3/c1-3-31-25(30)19-13(2)32-24-21(22(27)15-9-5-7-11-18(15)29-24)20(19)16-12-14-8-4-6-10-17(14)28-23(16)26/h4, 6, 8, 10, 12, 20H, 3, 5, 7, 9, 11H2, 1-2H3, (H2, 27, 29)
InChIKey	VMVWKSQMAJRJAT-UHFFFAOYSA-N
Canonical SMILES	CCOC(=O)C1=C(OC2=NC3=C(CCCC3)C(=C2C1C4=CC5=CC=CC=C5N=C4Cl)N)C
PubChem CID	127052674
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50	4824±393μM
IC50	0.48±0.05μM(EeAChE)
Inhibition
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	Acetylcholinesterase (AChE)
Effects	Inhibit AChE
Research Models	SHSY5Y cell, in vitro
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	449.93
Hac(Computed by SwissADME)	32
Volume(Computed by ADMETlab 2.0)	446.381
Density(Computed by ADMETlab 2.0)	1.006
nRing(Computed by ADMETlab 2.0)	5
MaxRing(Computed by ADMETlab 2.0)	14
nHet(Computed by ADMETlab 2.0)	7
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	29
Flexibility(Computed by ADMETlab 2.0)	0.138
Stero Centers(Computed by ADMETlab 2.0)	1
LogS(Computed by ADMETlab 2.0)	-3.537
LogD(Computed by ADMETlab 2.0)	4.151

ADMET properties

logP(Computed by ADMETlab 2.0)	5.319
TPSA(Computed by SwissADME)	87.33
Hbond Acceptor(Computed by SwissADME)	5
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	4

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)	Yes
CYP2C9 Inhibitor(Computed by SwissADME)	Yes
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-5.4

Druglikeness

Lipinski(Computed by SwissADME)	0
Ghose(Computed by SwissADME)	0
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	1
Bioavailability Score(Computed by SwissADME)	0.56