Basic information about inhibitors

IPAD-DB ID	S00128
Name	SD-1
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 2 9 H 4 8 N 8 O 9
Molecular Weight	652.7g/mol
IUPAC Name	(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]propanoic acid
InChI	InChI=1S/C29H48N8O9/c1-15(2)13-19(24(40)32-14-23(39)34-18(9-10-22(31)38)25(41)33-17(4)29(45)46)35-26(42)20-7-5-11-36(20)28(44)21-8-6-12-37(21)27(43)16(3)30/h15-21H, 5-14, 30H2, 1-4H3, (H2, 31, 38)(H, 32, 40)(H, 33, 41)(H, 34, 39)(H, 35, 42)(H, 45, 46)/t16-, 17-, 18-, 19-, 20-, 21-/m0/s1
InChIKey	ADZKNWQYSQAJNB-PXQJOHHUSA-N
Canonical SMILES	CC(C)CC(C(=O)NCC(=O)NC(CCC(=O)N)C(=O)NC(C)C(=O)O)NC(=O)C1CCCN1C(=O)C2CCCN2C(=O)C(C)N
PubChem CID	102210090
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50
IC50
Inhibition
Toxicity
ROS(reactive oxygen species)
Metal Chelating	Cu2+
BBB(blood-brain barrier)
Target Protein	Aβ
Effects	Mitigate Cu2+-Aβ induced cytotoxicity, modulate Cu2+ mediated Aβ protein oligomerization, reduce the ROS level in Aβ transgenic C. elegans
Research Models	In C. elegans, in SH-SY5Y, APPsw SH-SY5Y and BV2 cells
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	652.74
Hac(Computed by SwissADME)	46
Volume(Computed by ADMETlab 2.0)	639.022
Density(Computed by ADMETlab 2.0)	1.021
nRing(Computed by ADMETlab 2.0)	2
MaxRing(Computed by ADMETlab 2.0)	5
nHet(Computed by ADMETlab 2.0)	17
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	18
Flexibility(Computed by ADMETlab 2.0)	1.222
Stero Centers(Computed by ADMETlab 2.0)	6
LogS(Computed by ADMETlab 2.0)	-2.418
LogD(Computed by ADMETlab 2.0)	-2.251

ADMET properties

logP(Computed by ADMETlab 2.0)	-2.264
TPSA(Computed by SwissADME)	263.43
Hbond Acceptor(Computed by SwissADME)	10
Hbond Donor(Computed by SwissADME)	7
Rotatable Bonds(Computed by SwissADME)	22

Pharmacokinetics

GI Absorption(Computed by SwissADME)	Low
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
P-gp Substrate(Computed by SwissADME)	No
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)	-13.23

Druglikeness

Lipinski(Computed by SwissADME)	3
Ghose(Computed by SwissADME)	4
Veber(Computed by SwissADME)	2
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	5
Bioavailability Score(Computed by SwissADME)	0.17