e-Drug3D

1092

DIHYDROARTEMISININ

INN
DIHYDROARTEMISININ

(is an active metabolite)

cas 71939-50-9

CLASS

ANTIPARASITIC
ANTIMALARIALS
ARTEMISIN DERIVATIVE
ENDOPEROXIDE GROUP

ROUTE (list)

-

ATC code

P01BE01
P01BF08
P01BF07

PK parameters

Tmax 2 HOUR
Cmax 366 NANOMOLAR
PPB 61 PERCENT
t1/2 2 HOUR

Target

-

Unknown

Download SDF file

3,12-Epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10-ol, decahydro-3,6,9-trimethyl-, (3R,5aS,6R,8aS,9R,10S,12R,12aR)-

Formula:
C15H24O5

Calculated chemical properties:

MW 284.34
NB_atoms 20
XLogP 2.19
PSA 58.013
NB_HD 1
NB_HA 5
fsp3 1.00
Lipinski(0=no;1=yes) 1

FDA
-

Other links:

PubChem
ChemicalProbes

U.S. repository of Clinical Trials

VigiAccess
SIDER side effects

ChemSynthesis
Patent@SureChEMBL

e-Drug3D

1087

ARTEMETHER

INN
ARTEMETHER

(has an active metabolite)

cas 71963-77-4

CLASS

ANTIPARASITIC
ANTIMALARIALS
ARTEMISIN DERIVATIVE
ENDOPEROXIDE GROUP

ROUTE (list)

ORAL

ATC code

P01BE02
P01BF01

PK parameters

Tmax 2 HOUR
Cmax 201 NANOMOLAR
PPB 95.4 PERCENT
t1/2 2 HOUR

Solubility

PRACTICALLY INSOLUBLE IN WATER

Target

-

PDB
6FGD (CRYSTAL STRUCTURE OF GEPHYRIN E DOMAIN IN COMPLEX WITH ARTEMETHER)

Ligand code = D8Z (link to the list of PDB complexes)

Download experimental 3D coordinates of D8Z with added hydrogens

Unknown

Download SDF file

3,12-Epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin, decahydro-10-methoxy-3,6,9-trimethyl-, (3R,5aS,6R,8aS,9R,10S,12R,12aR)-

Formula:
C16H26O5

Calculated chemical properties:

MW 298.37
NB_atoms 21
XLogP 2.84
PSA 46.838
NB_HD 0
NB_HA 5
fsp3 1.00
Lipinski(0=no;1=yes) 1

FDA
NDA 022268 (label) INN (ARTEMETHER ; LUMEFANTRINE) COARTEM (NOVARTIS) APPROVAL= AP YEAR= 2009

Other links:

PubChem
ChemicalProbes

U.S. repository of Clinical Trials

VigiAccess
SIDER side effects

ChemSynthesis
Patent@SureChEMBL

e-Drug3D

1978

ARTESUNATE

INN
ARTESUNATE

(has an active metabolite)

cas 88495-63-0

CLASS

ANTIINFECTIVES
ANTIMALARIAL
TREATMENT OF SEVERE MALARIA
SEMI-SYNTHETIC ARTEMISININ DERIVATIVE
RAPIDLY CONVERTED TO DHA BY BLOOD ESTERASES
ANTIPARASITIC

ROUTE (list)

INTRAVENOUS

ATC code

P01BE03
P01BF03
P01BF02
P01BF06
P01BF09
P01BF04

PK parameters

Cmax 8.6 MICROMOLAR
VD 68.5 LITER
Cl 180 LITER / HOUR
PPB 93 PERCENT
t1/2 0.3 HOUR

Target

-

PDB
6FGC (CRYSTAL STRUCTURE OF GEPHYRIN E DOMAIN IN COMPLEX WITH ARTESUNATE)

Ligand code = D95 (link to the list of PDB complexes)

Download experimental 3D coordinates of D95 with added hydrogens

Unknown

Download SDF file

Butanedioic acid, 1-[(3R,5aS,6R,8aS,9R,10S,12R,12aR)-decahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10-yl] ester

Formula:
C19H28O8

Calculated chemical properties:

MW 383.41
NB_atoms 27
XLogP 1.27
PSA 91.353
NB_HD 0
NB_HA 8
fsp3 0.89
Lipinski(0=no;1=yes) 1

FDA
NDA 213036 (label) INN (ARTESUNATE) ARTESUNATE (AMIVAS) APPROVAL= AP YEAR= 2020 NEWMOLECULARENTITY

Other links:

PubChem
ChemicalProbes

U.S. repository of Clinical Trials

VigiAccess
SIDER side effects

ChemSynthesis
Patent@SureChEMBL