Detailed Information for C00558

Basic information about inhibitors

IPAD-DB ID C00558
Name ALZ-801
Category Natural compounds
2D Structure
3D Structure
Molecular Formula C 8 H 1 8 N 2 O 4 S
Molecular Weight 238.31 g/mol
IUPAC Name 3-[[(2S)-2-amino-3-methylbutanoyl]amino]propane-1-sulfonic acid
InChI InChI=1S/C8H18N2O4S/c1-6(2)7(9)8(11)10-4-3-5-15(12, 13)14/h6-7H, 3-5, 9H2, 1-2H3, (H, 10, 11)(H, 12, 13, 14)/t7-/m0/s1
InChIKey NRZRFNYKMSAZBI-ZETCQYMHSA-N
Canonical SMILES CC(C)C(C(=O)NCCCS(=O)(=O)O)N
PubChem CID 25008296
DrugBank Accession Number -
CAS Registry Number 1034190-08-3

Biological activity data

Ki -
EC50 -
IC50 -
Inhibition -
Toxicity -
ROS(reactive oxygen species) -
Metal Chelating -
BBB(blood-brain barrier) -
Target Protein
Effects -
Research Models -
Main Source -
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME) 238.3
Hac(Computed by SwissADME) 15
Volume(Computed by ADMETlab 2.0) 219.951
Density(Computed by ADMETlab 2.0) 1.083
nRing(Computed by ADMETlab 2.0) 0
MaxRing(Computed by ADMETlab 2.0) 0
nHet(Computed by ADMETlab 2.0) 7
fChar(Computed by ADMETlab 2.0) 0
nRig(Computed by ADMETlab 2.0) 3
Flexibility(Computed by ADMETlab 2.0) 2.333
Stero Centers(Computed by ADMETlab 2.0) 1
LogS(Computed by ADMETlab 2.0) -0.205
LogD(Computed by ADMETlab 2.0) -2.267

ADMET properties

logP(Computed by ADMETlab 2.0) -2.419
TPSA(Computed by SwissADME) 117.87
Hbond Acceptor(Computed by SwissADME) 5
Hbond Donor(Computed by SwissADME) 3
Rotatable Bonds(Computed by SwissADME) 7

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) 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) -9.91

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) 1
Bioavailability Score(Computed by SwissADME) 0.55