Basic information about inhibitors

IPAD-DB ID	S01260
Name	6(4-chlorophenyl)sulfonyl)-2-phenylpyrazolo[1, 5-a]pyrimidin-7-amine(6)
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 1 8 H 1 3 C l N 4 O 2 S
Molecular Weight	384.8 g/mol
IUPAC Name	6-(4-chlorophenyl)sulfonyl-2-phenylpyrazolo[1, 5-a]pyrimidin-7-amine
InChI	InChI=1S/C18H13ClN4O2S/c19-13-6-8-14(9-7-13)26(24, 25)16-11-21-17-10-15(22-23(17)18(16)20)12-4-2-1-3-5-12/h1-11H, 20H2
InChIKey	OYSZUPHUSDPWJI-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C(C=C1)C2=NN3C(=C2)N=CC(=C3N)S(=O)(=O)C4=CC=C(C=C4)Cl
PubChem CID	2819001
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50
IC50
Inhibition	~60-70%(Aβ17-40)
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	Aβ17-42
Effects	(1)Prevent self-induced A β-aggregation,
Research Models	Molecular docking, in vitro
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	384.84
Hac(Computed by SwissADME)	26
Volume(Computed by ADMETlab 2.0)	354.581
Density(Computed by ADMETlab 2.0)	1.083
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	9
nHet(Computed by ADMETlab 2.0)	8
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	25
Flexibility(Computed by ADMETlab 2.0)	0.12
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-3.479
LogD(Computed by ADMETlab 2.0)	3.156

ADMET properties

logP(Computed by ADMETlab 2.0)	3.462
TPSA(Computed by SwissADME)	98.73
Hbond Acceptor(Computed by SwissADME)	4
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	3

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
P-gp Substrate(Computed by SwissADME)	No
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)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-6.08

Druglikeness

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