Basic information about inhibitors

IPAD-DB ID	S00109
Name	Hoechst34580
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 2 7 H 2 9 N 7
Molecular Weight	451.6g/mol
IUPAC Name	N, N-dimethyl-4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]aniline
InChI	InChI=1S/C27H29N7/c1-32(2)20-7-4-18(5-8-20)26-28-22-10-6-19(16-24(22)30-26)27-29-23-11-9-21(17-25(23)31-27)34-14-12-33(3)13-15-34/h4-11, 16-17H, 12-15H2, 1-3H3, (H, 28, 30)(H, 29, 31)
InChIKey	VMCOQLKKSNQANE-UHFFFAOYSA-N
Canonical SMILES	CN1CCN(CC1)C2=CC3=C(C=C2)N=C(N3)C4=CC5=C(C=C4)N=C(N5)C6=CC=C(C=C6)N(C)C
PubChem CID	448202
DrugBank Accession Number	-
CAS Registry Number	23555-00-2

Biological activity data

Ki	-
EC50
IC50
Inhibition
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	Aβ1-42
Effects	Inhibit Aβ42 aggregation
Research Models	Docking study, MD, in vitro
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	451.57
Hac(Computed by SwissADME)	34
Volume(Computed by ADMETlab 2.0)	472.186
Density(Computed by ADMETlab 2.0)	0.956
nRing(Computed by ADMETlab 2.0)	6
MaxRing(Computed by ADMETlab 2.0)	9
nHet(Computed by ADMETlab 2.0)	7
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	32
Flexibility(Computed by ADMETlab 2.0)	0.125
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-4.143
LogD(Computed by ADMETlab 2.0)	3.994

ADMET properties

logP(Computed by ADMETlab 2.0)	5.02
TPSA(Computed by SwissADME)	67.08
Hbond Acceptor(Computed by SwissADME)	3
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)	Yes
CYP2C19 Inhibitor(Computed by SwissADME)	Yes
CYP2C9 Inhibitor(Computed by SwissADME)	Yes
CYP2D6 Inhibitor(Computed by SwissADME)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-5.91

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