Detailed Information for S00025

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
Ref. Link

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