Stem definition | Drug id | CAS RN |
---|---|---|
1896 | 119-04-0 |
None
Property | Value | Reference |
---|---|---|
BDDCS (Biopharmaceutical Drug Disposition Classification System) | 3 | Benet LZ, Broccatelli F, Oprea TI |
S (Water solubility) | 50 mg/mL | Bocci G, Oprea TI, Benet LZ |
EoM (Fraction excreted unchanged in urine) | 40 % | Benet LZ, Broccatelli F, Oprea TI |
MRTD (Maximum Recommended Therapeutic Daily Dose) | 140.85 ยตM/kg/day | Contrera JF, Matthews EJ, Kruhlak NL, Benz RD |
None
None
None
None
None
Source | Code | Description |
---|---|---|
ATC | D09AA01 | DERMATOLOGICALS MEDICATED DRESSINGS MEDICATED DRESSINGS Medicated dressings with antiinfectives |
ATC | R01AX08 | RESPIRATORY SYSTEM NASAL PREPARATIONS DECONGESTANTS AND OTHER NASAL PREPARATIONS FOR TOPICAL USE Other nasal preparations |
ATC | S01AA07 | SENSORY ORGANS OPHTHALMOLOGICALS ANTIINFECTIVES Antibiotics |
MeSH PA | D000900 | Anti-Bacterial Agents |
MeSH PA | D000890 | Anti-Infective Agents |
CHEBI has role | CHEBI:36047 | antibacterial drugs |
CHEBI has role | CHEBI:50904 | alergeno |
CHEBI has role | CHEBI:76971 | Escherichia coli metabolites |
None
None
None
Dissociation level | Dissociation constant | Type (acidic/basic) |
---|---|---|
pKa1 | 12.52 | acidic |
pKa2 | 13.26 | acidic |
pKa3 | 13.86 | acidic |
pKa4 | 8.21 | Basic |
pKa5 | 7.99 | Basic |
pKa6 | 7.39 | Basic |
pKa7 | 6.59 | Basic |
pKa8 | 6.31 | Basic |
pKa9 | 5.7 | Basic |
None
None
Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
---|---|---|---|---|---|---|---|---|---|
Transient receptor potential cation channel subfamily V member 1 | Ion channel | IC50 | 6.40 | CHEMBL | |||||
Lecithin retinol acyltransferase | Enzyme | IC50 | 4.83 | CHEMBL | |||||
Menin | Unclassified | Kd | 4.81 | CHEMBL | |||||
30S ribosomal protein S12 | Cytosolic other | WOMBAT-PK | |||||||
Phenylalanine--tRNA ligase alpha subunit | Enzyme | WOMBAT-PK | |||||||
Phenylalanine--tRNA ligase beta subunit | Enzyme | WOMBAT-PK | |||||||
Lethal factor | Enzyme | Ki | 6.30 | CHEMBL | |||||
Extracellular calcium-sensing receptor | GPCR | AGONIST | Kd | 4 | IUPHAR |
ID | Source |
---|---|
D05140 | KEGG_DRUG |
CHEBI:7508 | CHEBI |
NMY | PDB_CHEM_ID |
CHEMBL184618 | ChEMBL_ID |
CHEMBL3989769 | ChEMBL_ID |
253 | INN_ID |
DB00452 | DRUGBANK_ID |
4BOC774388 | UNII |
235749 | RXNORM |
003514 | NDDF |
003515 | NDDF |
373765007 | SNOMEDCT_US |
442008002 | SNOMEDCT_US |
50520001 | SNOMEDCT_US |
C0016673 | UMLSCUI |
D005601 | MESH_DESCRIPTOR_UI |
8378 | PUBCHEM_CID |
None