Detailed Information for C00576

Basic information about inhibitors

IPAD-DB ID C00576
Name Azeliragon
Category Natural compounds
2D Structure
3D Structure
Molecular Formula C 3 2 H 3 8 C l N 3 O 2
Molecular Weight 532.1 g/mol
IUPAC Name 3-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]phenoxy]-N, N-diethylpropan-1-amine
InChI InChI=1S/C32H38ClN3O2/c1-4-7-9-32-34-31(25-10-16-28(17-11-25)37-23-8-22-35(5-2)6-3)24-36(32)27-14-20-30(21-15-27)38-29-18-12-26(33)13-19-29/h10-21, 24H, 4-9, 22-23H2, 1-3H3
InChIKey KJNNWYBAOPXVJY-UHFFFAOYSA-N
Canonical SMILES CCCCC1=NC(=CN1C2=CC=C(C=C2)OC3=CC=C(C=C3)Cl)C4=CC=C(C=C4)OCCCN(CC)CC
PubChem CID 11180124
DrugBank Accession Number DB12689
CAS Registry Number 603148-36-3

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) 532.12
Hac(Computed by SwissADME) 38
Volume(Computed by ADMETlab 2.0) 564.583
Density(Computed by ADMETlab 2.0) 0.941
nRing(Computed by ADMETlab 2.0) 4
MaxRing(Computed by ADMETlab 2.0) 6
nHet(Computed by ADMETlab 2.0) 6
fChar(Computed by ADMETlab 2.0) 0
nRig(Computed by ADMETlab 2.0) 23
Flexibility(Computed by ADMETlab 2.0) 0.609
Stero Centers(Computed by ADMETlab 2.0) 0
LogS(Computed by ADMETlab 2.0) -6.281
LogD(Computed by ADMETlab 2.0) 5.166

ADMET properties

logP(Computed by ADMETlab 2.0) 7.183
TPSA(Computed by SwissADME) 39.52
Hbond Acceptor(Computed by SwissADME) 4
Hbond Donor(Computed by SwissADME) 0
Rotatable Bonds(Computed by SwissADME) 14

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) Yes
CYP3A4 Inhibitor(Computed by SwissADME) No
log Kp(Skin Permeation)(Computed by SwissADME) -3.64

Druglikeness

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