Basic information about inhibitors

IPAD-DB ID	D01363
Name	Latrepirdine
Category	Drugs
2D Structure
3D Structure
Molecular Formula	C 2 1 H 2 5 N 3
Molecular Weight	319.4 g/mol
IUPAC Name	2,8-dimethyl-5-[2-(6-methylpyridin-3-yl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
InChI	InChI=1S/C21H25N3/c1-15-4-7-20-18(12-15)19-14-23(3)10-9-21(19)24(20)11-8-17-6-5-16(2)22-13-17/h4-7,12-13H,8-11,14H2,1-3H3
InChIKey	JNODQFNWMXFMEV-UHFFFAOYSA-N
Canonical SMILES	CC1=CC2=C(C=C1)N(C3=C2CN(CC3)C)CCC4=CN=C(C=C4)C
PubChem CID	197033
DrugBank Accession Number	DB11725
CAS Registry Number	3613-73-8

Biological activity data

Ki
EC50
IC50
Inhibition
Toxicity
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ
Effects	Can modulate Aβ oligomer formation, but this effect  appears to be independent of its ability to reduce the resulting toxicity induced by oligomers
Research Models	In SH-SY5Y cell, in vitro
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	319.44
Hac(Computed by SwissADME)	24
Volume(Computed by ADMETlab 2.0)	352.081
Density(Computed by ADMETlab 2.0)	0.907
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	4
nHet(Computed by ADMETlab 2.0)	3
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	21
Flexibility(Computed by ADMETlab 2.0)	0.143
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-1.755
LogD(Computed by ADMETlab 2.0)	3.087

ADMET properties

logP(Computed by ADMETlab 2.0)	3.504
TPSA(Computed by SwissADME)	21.06
Hbond Acceptor(Computed by SwissADME)	2
Hbond Donor(Computed by SwissADME)	0
Rotatable Bonds(Computed by SwissADME)	3

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)	-5.77

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