Basic information about inhibitors

IPAD-DB ID	D01410
Name	TMPyP
Category	Drugs
2D Structure
3D Structure
Molecular Formula	C 4 4 H 3 8 N 8 + 4
Molecular Weight	678.8 g/mol
IUPAC Name	5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin
InChI	InChI=1S/C44H37N8/c1-49-21-13-29(14-22-49)41-33-5-7-35(45-33)42(30-15-23-50(2)24-16-30)37-9-11-39(47-37)44(32-19-27-52(4)28-20-32)40-12-10-38(48-40)43(36-8-6-34(41)46-36)31-17-25-51(3)26-18-31/h5-28H,1-4H3,(H,45,46,47,48)/q+3/p+1
InChIKey	ABCGFHPGHXSVKI-UHFFFAOYSA-O
Canonical SMILES	C[N+]1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=[N+](C=C7)C)C8=CC=[N+](C=C8)C)C=C4)C9=CC=[N+](C=C9)C)N3
PubChem CID	135398505
DrugBank Accession Number	-
CAS Registry Number	38673-65-3

Biological activity data

Ki
EC50
IC50
Inhibition
Toxicity
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ
Effects	Could not only inhibit Aβaggregation but also disrupt the preformed aggregates, alleviates Aβ-induced cytotoxicity
Research Models	In SH-SY5Y cells, molecular docking
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	678.83
Hac(Computed by SwissADME)	52
Volume(Computed by ADMETlab 2.0)	725.18
Density(Computed by ADMETlab 2.0)	0.935
nRing(Computed by ADMETlab 2.0)	9
MaxRing(Computed by ADMETlab 2.0)	20
nHet(Computed by ADMETlab 2.0)	8
fChar(Computed by ADMETlab 2.0)	4
nRig(Computed by ADMETlab 2.0)	52
Flexibility(Computed by ADMETlab 2.0)	0.077
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-5.159
LogD(Computed by ADMETlab 2.0)	2.494

ADMET properties

logP(Computed by ADMETlab 2.0)	4.964
TPSA(Computed by SwissADME)	71.82
Hbond Acceptor(Computed by SwissADME)	2
Hbond Donor(Computed by SwissADME)	2
Rotatable Bonds(Computed by SwissADME)	4

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)	No
CYP2C19 Inhibitor(Computed by SwissADME)	No
CYP2C9 Inhibitor(Computed by SwissADME)	No
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-5.72

Druglikeness

Lipinski(Computed by SwissADME)	1
Ghose(Computed by SwissADME)	3
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	3
Bioavailability Score(Computed by SwissADME)	0.55