Detailed Information for D01195

Basic information about inhibitors

IPAD-DB ID D01195
Name AFDX 384
Category Drugs
2D Structure
3D Structure
Molecular Formula C 2 8 H 4 2 N 6 O 5 S
Molecular Weight 574.7
IUPAC Name N-[2-[2-[(dipropylamino)methyl]piperidin-1-yl]ethyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide;methanesulfonic acid
InChI InChI=1S/C27H38N6O2.CH4O3S/c1-3-16-31(17-4-2)20-21-10-7-8-18-32(21)19-15-29-27(35)33-24-13-6-5-11-22(24)26(34)30-23-12-9-14-28-25(23)33;1-5(2,3)4/h5-6,9,11-14,21H,3-4,7-8,10,15-20H2,1-2H3,(H,29,35)(H,30,34);1H3,(H,2,3,4)
InChIKey LBXOPAJGAXATCZ-UHFFFAOYSA-N
Canonical SMILES CCCN(CCC)CC1CCCCN1CCNC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4.CS(=O)(=O)O
PubChem CID 119356
DrugBank Accession Number -
CAS Registry Number -

Biological activity data

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

Physicochemical properties

Molecular Weight(Computed by SwissADME) 574.74
Hac(Computed by SwissADME) 40
Volume(Computed by ADMETlab 2.0) 503.792
Density(Computed by ADMETlab 2.0) 0.949
nRing(Computed by ADMETlab 2.0) 4
MaxRing(Computed by ADMETlab 2.0) 15
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) 0.44
Stero Centers(Computed by ADMETlab 2.0) 1
LogS(Computed by ADMETlab 2.0) -3.582
LogD(Computed by ADMETlab 2.0) 2.992

ADMET properties

logP(Computed by ADMETlab 2.0) 3.414
TPSA(Computed by SwissADME) 149.01
Hbond Acceptor(Computed by SwissADME) 8
Hbond Donor(Computed by SwissADME) 3
Rotatable Bonds(Computed by SwissADME) 11

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) -10.05

Druglikeness

Lipinski(Computed by SwissADME) 2
Ghose(Computed by SwissADME) 3
Veber(Computed by SwissADME) 2
Egan(Computed by SwissADME) 1
Muegge(Computed by SwissADME) 0
Bioavailability Score(Computed by SwissADME) 0.17