Basic information about inhibitors

IPAD-DB ID	S00153
Name	Congo red
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 3 2 H 2 2 N 6 N a 2 O 6 S 2
Molecular Weight	696.7 g/mol
IUPAC Name	disodium;4-amino-3-[[4-[4-[(1-amino-4-sulfonatonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonate
InChI	InChI=1S/C32H24N6O6S2.2Na/c33-31-25-7-3-1-5-23(25)29(45(39, 40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42, 43)44)24-6-2-4-8-26(24)32(28)34;;/h1-18H, 33-34H2, (H, 39, 40, 41)(H, 42, 43, 44);;/q;2*+1/p-2
InChIKey	IQFVPQOLBLOTPF-UHFFFAOYSA-L
Canonical SMILES	C1=CC=C2C(=C1)C(=CC(=C2N)N=NC3=CC=C(C=C3)C4=CC=C(C=C4)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)[O-])N)S(=O)(=O)[O-].[Na+].[Na+]
PubChem CID	11313
DrugBank Accession Number	-
CAS Registry Number	573-58-0

Biological activity data

Ki	-
EC50
IC50	10 ± 0.29 μM(Aβ42 oligomers)
Inhibition	1.4 ± 0.6%(Aβ42 fibril)
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	Aβ42 oligomers and fibrils
Effects
Research Models	In vitro
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	696.66
Hac(Computed by SwissADME)	48
Volume(Computed by ADMETlab 2.0)	616.336
Density(Computed by ADMETlab 2.0)	1.055
nRing(Computed by ADMETlab 2.0)	6
MaxRing(Computed by ADMETlab 2.0)	10
nHet(Computed by ADMETlab 2.0)	14
fChar(Computed by ADMETlab 2.0)	-2
nRig(Computed by ADMETlab 2.0)	40
Flexibility(Computed by ADMETlab 2.0)	0.175
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-10.721
LogD(Computed by ADMETlab 2.0)	2.206

ADMET properties

logP(Computed by ADMETlab 2.0)	5.746
TPSA(Computed by SwissADME)	232.64
Hbond Acceptor(Computed by SwissADME)	10
Hbond Donor(Computed by SwissADME)	2
Rotatable Bonds(Computed by SwissADME)	7

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)	-6.48

Druglikeness

Lipinski(Computed by SwissADME)	2
Ghose(Computed by SwissADME)	3
Veber(Computed by SwissADME)	1
Egan(Computed by SwissADME)	2
Muegge(Computed by SwissADME)	3
Bioavailability Score(Computed by SwissADME)	0.17