Basic information about inhibitors

IPAD-DB ID	S00025
Name	Methacycline hydrochloride
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 2 2 H 2 3 C l N 2 O 8
Molecular Weight	478.9g/mol
IUPAC Name	(4S, 4aR, 5S, 5aR, 12aR)-4-(dimethylamino)-1, 5, 10, 11, 12a-pentahydroxy-6-methylidene-3, 12-dioxo-4, 4a, 5, 5a-tetrahydrotetracene-2-carboxamide;hydrochloride
InChI	InChI=1S/C22H22N2O8.ClH/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14, 32)19(12)29;/h4-6, 10, 14-15, 17, 25-27, 30, 32H, 1H2, 2-3H3, (H2, 23, 31);1H/t10-, 14-, 15+, 17+, 22+;/m1./s1
InChIKey	VXPSARQTYDZXAO-CCHMMTNSSA-N
Canonical SMILES	CN(C)C1C2C(C3C(=C)C4=C(C(=CC=C4)O)C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O.Cl
PubChem CID	54685047
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50
IC50
Inhibition
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	hIAPP
Effects	Show remarkable inhibitory and disaggregation activities against hIAPP and Aβ fibrillization
Research Models	MD, in INS-1 and SH-SY5Y cell, in vitro
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	478.88
Hac(Computed by SwissADME)	33
Volume(Computed by ADMETlab 2.0)	423.43
Density(Computed by ADMETlab 2.0)	1.044
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	18
nHet(Computed by ADMETlab 2.0)	10
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	27
Flexibility(Computed by ADMETlab 2.0)	0.074
Stero Centers(Computed by ADMETlab 2.0)	7
LogS(Computed by ADMETlab 2.0)	-1.091
LogD(Computed by ADMETlab 2.0)	-0.107

ADMET properties

logP(Computed by ADMETlab 2.0)	0.022
TPSA(Computed by SwissADME)	181.62
Hbond Acceptor(Computed by SwissADME)	9
Hbond Donor(Computed by SwissADME)	6
Rotatable Bonds(Computed by SwissADME)	2

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)	No
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-8.43

Druglikeness

Lipinski(Computed by SwissADME)	1
Ghose(Computed by SwissADME)	0
Veber(Computed by SwissADME)	1
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	2
Bioavailability Score(Computed by SwissADME)	0.11