Basic information about inhibitors

IPAD-DB ID	C00377
Name	(R)-7-chloro-N-quinuclidin-3-yl)benzo[b]thiophene-2-carboxamide
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 6 H 1 8 C l 2 N 2 O S
Molecular Weight	357.3 g/mol
IUPAC Name	N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-chloro-1-benzothiophene-2-carboxamide;hydrochloride
InChI	InChI=1S/C16H17ClN2OS.ClH/c17-12-3-1-2-11-8-14(21-15(11)12)16(20)18-13-9-19-6-4-10(13)5-7-19;/h1-3, 8, 10, 13H, 4-7, 9H2, (H, 18, 20);1H/t13-;/m0./s1
InChIKey	OIJYTJGIDVTCFF-ZOWNYOTGSA-N
Canonical SMILES	C1CN2CCC1C(C2)NC(=O)C3=CC4=C(S3)C(=CC=C4)Cl.Cl
PubChem CID	46208542
DrugBank Accession Number	-
CAS Registry Number	550999-74-1

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	PASS
Target Protein	Acetylcholinesterase (AChE)
Effects	(1) EVP-6124 improves memory in the object recognition task in rats at 0.3 mg/kg, p.o, (2)Efficacious brain concentrations of EVP-6124 are sub- to low nanomolar, (3)In vitro potentiation of ACh responses by EVP-6124 at 0.3–1 nM,
Research Models	-
Main Source	-
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	357.3
Hac(Computed by SwissADME)	22
Volume(Computed by ADMETlab 2.0)	302.388
Density(Computed by ADMETlab 2.0)	1.059
nRing(Computed by ADMETlab 2.0)	5
MaxRing(Computed by ADMETlab 2.0)	9
nHet(Computed by ADMETlab 2.0)	5
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	20
Flexibility(Computed by ADMETlab 2.0)	0.15
Stero Centers(Computed by ADMETlab 2.0)	1
LogS(Computed by ADMETlab 2.0)	-4.052
LogD(Computed by ADMETlab 2.0)	3.31

ADMET properties

logP(Computed by ADMETlab 2.0)	3.695
TPSA(Computed by SwissADME)	60.58
Hbond Acceptor(Computed by SwissADME)	2
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	Yes
P-gp Substrate(Computed by SwissADME)	Yes
CYP1A2 Inhibitor(Computed by SwissADME)	Yes
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)	-5.21

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)	0
Bioavailability Score(Computed by SwissADME)	0.55