Cheminformatic Tools and Databases for Pharmacology

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1 INNClassRoute (list)PK parameters= Cmax; Tmax; F: bioavailability; t1/2: half-life; VD: volume of distribution; Cl: clearance; PPB: plasma protein binding;(EQN means that value was calculated using VD=(Cl*t1/2)/0.693)Primary Target and PDB code of Protein-Drug complexTargets from DrugCentral Links
MELPHALAN (is an active metabolite)

MELPHALAN


ATC L01AA03

ANTINEOPLASTIC
ALKYLATING
MYELOABLATIVE AGONISTS

ORAL INJECTION INTRAVENOUS

Cmax 695 NANOMOLAR

Tmax 1 HOUR

F 74 PERCENT

VD 32.5 LITER (65 KILOGRAM)

PPB 72 PERCENT

Cl 27.3 LITER / HOUR (65 KILOGRAM)

HT 1.5 HOUR

SOLUBILITY PRACTICALLY INSOLUBLE IN WATER

DNA

DNA INHIBITOR CHEMBL2311221 DNA HOMO SAPIENSEMA

ANSM (in French)

Inxight Drugs
Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank

2 INNClassRoute (list)PK parameters= Cmax; Tmax; F: bioavailability; t1/2: half-life; VD: volume of distribution; Cl: clearance; PPB: plasma protein binding;(EQN means that value was calculated using VD=(Cl*t1/2)/0.693)Primary Target and PDB code of Protein-Drug complexTargets from DrugCentral Links
MELPHALAN FLUFENAMIDE DISCONTINUED (has an active metabolite)

MELPHALAN FLUFENAMIDE


ATC L01AA03

ANTINEOPLASTIC
A PEPTIDE CONJUGATED ALKYLATING DRUG
TREATMENT OF REFRACTORY MULTIPLE MYELOMA
NITROGEN MUSTARD DRUG
PRODRUG

INTRAVENOUS

Tmax 0.5 HOUR

VD 35 LITER

Cl 692 LITER / HOUR

HT 0.035 HOUR

SOLUBILITY SPARSELY SOLUBLE IN AQUEOUS SOLUTIONS

DNA

Unknown - more at DrugCentralEMA

ANSM (in French)

Inxight Drugs
Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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