Basic information about inhibitors

IPAD-DB ID	C00344
Name	Kukoamine B
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 8 H 4 2 N 4 O 6
Molecular Weight	530.7g/mol
IUPAC Name	N-[3-[4-[3-aminopropyl-[3-(3, 4-dihydroxyphenyl)propanoyl]amino]butylamino]propyl]-3-(3, 4-dihydroxyphenyl)propanamide
InChI	InChI=1S/C28H42N4O6/c29-13-3-18-32(28(38)12-8-22-6-10-24(34)26(36)20-22)17-2-1-14-30-15-4-16-31-27(37)11-7-21-5-9-23(33)25(35)19-21/h5-6, 9-10, 19-20, 30, 33-36H, 1-4, 7-8, 11-18, 29H2, (H, 31, 37)
InChIKey	IWRAOCFRRTWUDF-UHFFFAOYSA-N
Canonical SMILES	C1=CC(=C(C=C1CCC(=O)NCCCNCCCCN(CCCN)C(=O)CCC2=CC(=C(C=C2)O)O)O)O
PubChem CID	10346914
DrugBank Accession Number	-
CAS Registry Number	164991-67-7

Biological activity data

Ki	-
EC50	-
IC50	9.5 μM(Aβ42), 3.3 μM(hIAPP)
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	HIAPP
Effects	-
Research Models	-
Main Source	Lycii Cortex (LyC)
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	530.66
Hac(Computed by SwissADME)	38
Volume(Computed by ADMETlab 2.0)	551.368
Density(Computed by ADMETlab 2.0)	0.962
nRing(Computed by ADMETlab 2.0)	2
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	10
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	14
Flexibility(Computed by ADMETlab 2.0)	1.429
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-1.826
LogD(Computed by ADMETlab 2.0)	0.106

ADMET properties

logP(Computed by ADMETlab 2.0)	2.13
TPSA(Computed by SwissADME)	168.38 Ų
Hbond Acceptor(Computed by SwissADME)	8
Hbond Donor(Computed by SwissADME)	7
Rotatable Bonds(Computed by SwissADME)	20

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)	-8.50 cm/s

Druglikeness

Lipinski(Computed by SwissADME)	No, 2 violations: MW>500, NHorOH>5
Ghose(Computed by SwissADME)	No, 3 violations: MW>480, MR>130, #atoms>70
Veber(Computed by SwissADME)	No, 2 violations: Rotors>10, TPSA>140
Egan(Computed by SwissADME)	No, 1 violation: TPSA>131.6
Muegge(Computed by SwissADME)	No, 3 violations: TPSA>150, Rotors>15, H-don>5
Bioavailability Score(Computed by SwissADME)	0.17