e-Drug3D

1977

TEMSAVIR

INN
TEMSAVIR

(is an active metabolite)

cas 701213-36-7

CLASS

ANTIINFECTIVES
A HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 (HIV-1) GP120-DIRECTED ATTACHMENT INHIBITOR
ANTIRETROVIRAL

ROUTE (list)

ATC code

J05AX29

PK parameters

F 26.9 PERCENT
Tmax 2 HOUR
VD 29.5 LITER
Cl 66.4 LITER / HOUR
PPB 88.4 PERCENT
t1/2 11 HOUR

Target

TARGET HIV-1 GP120

PDB
5U7O (CRYSTAL STRUCTURE OF HIV-1 BG505 SOSIP.664 PREFUSION ENV TRIMER BOUND TO SMALL MOLECULE HIV-1 ENTRY INHIBITOR BMS-626529 IN COMPLEX WITH HUMAN ANTIBODIES PGT122 AND 35O22 AT 3.8 ANGSTROM)

Ligand code = 83J (link to the list of PDB complexes)

Download experimental 3D coordinates of 83J with added hydrogens

DrugCentral

Envelope glycoprotein gp160 UNIPROT Q75760 env

Download SDF file

1,2-Ethanedione, 1-(4-benzoyl-1-piperazinyl)-2-[4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-

Formula:
C24H23N7O4

Calculated chemical properties:

MW 473.49
NB_atoms 35
XLogP 1.63
PSA 107.086
NB_HD 1
NB_HA 11
fsp3 0.25
Lipinski(0=no;1=yes) 0

FDA
-