Basic information about inhibitors

IPAD-DB ID	S00112
Name	29-N-Demethylparaherquamide
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 2 7 H 3 1 N 3 O 5
Molecular Weight	477.6g/mol
IUPAC Name	(1'S, 5'R, 7'R, 8R, 9'S)-4, 4, 5', 10', 10'-pentamethylspiro[10H-[1, 4]dioxepino[2, 3-g]indole-8, 11'-3, 13-diazatetracyclo[5.5.2.01, 9.03, 7]tetradecane]-4', 9, 14'-trione
InChI	InChI=1S/C27H31N3O5/c1-14-10-26-11-17-24(4, 5)27(12-25(17, 29-21(26)32)13-30(26)20(14)31)15-6-7-16-19(18(15)28-22(27)33)34-9-8-23(2, 3)35-16/h6-9, 14, 17H, 10-13H2, 1-5H3, (H, 28, 33)(H, 29, 32)/t14-, 17+, 25-, 26+, 27-/m1/s1
InChIKey	PEVZJUJQPWJAGG-PVKOJMPMSA-N
Canonical SMILES	CC1CC23CC4C(C5(CC4(CN2C1=O)NC3=O)C6=C(C7=C(C=C6)OC(C=CO7)(C)C)NC5=O)(C)C
PubChem CID	127037726
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50
IC50	244.3 μM(Aβ aggregation)
Inhibition
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	Aβ
Effects	Inhibit Aβ aggregation
Research Models	In PC12 cell, in vitro
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	477.55
Hac(Computed by SwissADME)	35
Volume(Computed by ADMETlab 2.0)	474.139
Density(Computed by ADMETlab 2.0)	1.007
nRing(Computed by ADMETlab 2.0)	8
MaxRing(Computed by ADMETlab 2.0)	14
nHet(Computed by ADMETlab 2.0)	8
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	36
Flexibility(Computed by ADMETlab 2.0)	0
Stero Centers(Computed by ADMETlab 2.0)	6
LogS(Computed by ADMETlab 2.0)	-4.653
LogD(Computed by ADMETlab 2.0)	3.345

ADMET properties

logP(Computed by ADMETlab 2.0)	3.403
TPSA(Computed by SwissADME)	96.97
Hbond Acceptor(Computed by SwissADME)	5
Hbond Donor(Computed by SwissADME)	2
Rotatable Bonds(Computed by SwissADME)	0

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
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)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-7.89

Druglikeness

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