Basic information about inhibitors

IPAD-DB ID	S00106
Name	(E)-5-(4-((6-chloro-1, 2, 3, 4-tetrahydroacridin-9-yl)amino)styryl)benzene-1, 3-diol
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 2 7 H 2 3 C l N 2 O 2
Molecular Weight	442.9 g/mol
IUPAC Name	5-[(E)-2-[4-[(6-chloro-1, 2, 3, 4-tetrahydroacridin-9-yl)amino]phenyl]ethenyl]benzene-1, 3-diol
InChI	InChI=1S/C27H23ClN2O2/c28-19-9-12-24-26(15-19)30-25-4-2-1-3-23(25)27(24)29-20-10-7-17(8-11-20)5-6-18-13-21(31)16-22(32)14-18/h5-16, 31-32H, 1-4H2, (H, 29, 30)/b6-5+
InChIKey	XZNDKAUHJQWCTR-AATRIKPKSA-N
Canonical SMILES	C1CCC2=NC3=C(C=CC(=C3)Cl)C(=C2C1)NC4=CC=C(C=C4)C=CC5=CC(=CC(=C5)O)O
PubChem CID	132278810
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50
IC50	8.8±0.4 μM(hAChE)
Inhibition	31.2±9.0%(Aβ42 aggregation)
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)	PASS
Target Protein	Acetylcholinesterase (AChE)
Effects	Inhibited human acetylcholinesterase at micromolar concentrations and effectively modulated Aβ self-aggregation in vitro, showed anti-inflammatory and immuno-modulatory properties in neuronal and glial AD cell models
Research Models	In vitro, in AD cells
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	442.94
Hac(Computed by SwissADME)	32
Volume(Computed by ADMETlab 2.0)	455.913
Density(Computed by ADMETlab 2.0)	0.97
nRing(Computed by ADMETlab 2.0)	5
MaxRing(Computed by ADMETlab 2.0)	14
nHet(Computed by ADMETlab 2.0)	5
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	30
Flexibility(Computed by ADMETlab 2.0)	0.1
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-3.676
LogD(Computed by ADMETlab 2.0)	4.472

ADMET properties

logP(Computed by ADMETlab 2.0)	6.373
TPSA(Computed by SwissADME)	65.38
Hbond Acceptor(Computed by SwissADME)	3
Hbond Donor(Computed by SwissADME)	3
Rotatable Bonds(Computed by SwissADME)	4

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)	Yes
CYP2C19 Inhibitor(Computed by SwissADME)	Yes
CYP2C9 Inhibitor(Computed by SwissADME)	No
CYP2D6 Inhibitor(Computed by SwissADME)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-3.93

Druglikeness

Lipinski(Computed by SwissADME)	1
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)	0.55