Basic information about inhibitors

IPAD-DB ID	S00038
Name	Quinacrine mustard dihydrochloride
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 2 3 H 3 0 C l 5 N 3 O
Molecular Weight	541.8 g/mol
IUPAC Name	1-N, 1-N-bis(2-chloroethyl)-4-N-(6-chloro-2-methoxyacridin-9-yl)pentane-1, 4-diamine;dihydrochloride
InChI	InChI=1S/C23H28Cl3N3O.2ClH/c1-16(4-3-11-29(12-9-24)13-10-25)27-23-19-7-5-17(26)14-22(19)28-21-8-6-18(30-2)15-20(21)23;;/h5-8, 14-16H, 3-4, 9-13H2, 1-2H3, (H, 27, 28);2*1H
InChIKey	JETDZFFCRPFPDH-UHFFFAOYSA-N
Canonical SMILES	CC(CCCN(CCCl)CCCl)NC1=C2C=C(C=CC2=NC3=C1C=CC(=C3)Cl)OC.Cl.Cl
PubChem CID	20193
DrugBank Accession Number	-
CAS Registry Number	64046-79-3

Biological activity data

Ki	-
EC50
IC50	2051 μM(Aβ42 oligomers)
Inhibition
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	Aβ42 oligomers and fibrils
Effects
Research Models	In vitro
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	541.77
Hac(Computed by SwissADME)	32
Volume(Computed by ADMETlab 2.0)	449.653
Density(Computed by ADMETlab 2.0)	1.039
nRing(Computed by ADMETlab 2.0)	3
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)	17
Flexibility(Computed by ADMETlab 2.0)	0.588
Stero Centers(Computed by ADMETlab 2.0)	1
LogS(Computed by ADMETlab 2.0)	-5.549
LogD(Computed by ADMETlab 2.0)	4.344

ADMET properties

logP(Computed by ADMETlab 2.0)	5.294
TPSA(Computed by SwissADME)	37.39
Hbond Acceptor(Computed by SwissADME)	3
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	11

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)	No
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)	-3.87

Druglikeness

Lipinski(Computed by SwissADME)	2
Ghose(Computed by SwissADME)	3
Veber(Computed by SwissADME)	1
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	1
Bioavailability Score(Computed by SwissADME)	0.17