Basic information about inhibitors

IPAD-DB ID	D00027
Name	Quinacrine
Category	Drugs
2D Structure
3D Structure
Molecular Formula	C 2 3 H 3 0 C l N 3 O
Molecular Weight	400.0 g/mol
IUPAC Name	4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine
InChI	InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)
InChIKey	GPKJTRJOBQGKQK-UHFFFAOYSA-N
Canonical SMILES	CCN(CC)CCCC(C)NC1=C2C=C(C=CC2=NC3=C1C=CC(=C3)Cl)OC
PubChem CID	237
DrugBank Accession Number	DB01103
CAS Registry Number	83-89-6

Biological activity data

Ki	-
EC50	-
IC50	8.4 μM (Aβ ), 79.6 μM (Tau filaments)
Inhibition
Toxicity
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ
Effects
Research Models	In vitro, Escherichia coli BL21 (DE3)
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	399.96
Hac(Computed by SwissADME)	28
Volume(Computed by ADMETlab 2.0)	419.231
Density(Computed by ADMETlab 2.0)	0.952
nRing(Computed by ADMETlab 2.0)	3
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)	17
Flexibility(Computed by ADMETlab 2.0)	0.471
Stero Centers(Computed by ADMETlab 2.0)	1
LogS(Computed by ADMETlab 2.0)	-5.842
LogD(Computed by ADMETlab 2.0)	4.05

ADMET properties

logP(Computed by ADMETlab 2.0)	5.334
TPSA(Computed by SwissADME)	37.39
Hbond Acceptor(Computed by SwissADME)	3
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	9

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)	-4.46

Druglikeness

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