Stem definition | Drug id | CAS RN |
---|---|---|
N-methylated xanthine derivatives | 1015 | 41078-02-8 |
Molecule | Description |
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Synonyms:
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Property | Value | Reference |
---|---|---|
BDDCS (Biopharmaceutical Drug Disposition Classification System) | 3 | Hosey CM, Chan R, Benet LZ |
Vd (Volume of distribution) | 0.63 L/kg | Lombardo F, Berellini G, Obach RS |
CL (Clearance) | 4 mL/min/kg | Lombardo F, Berellini G, Obach RS |
fu (Fraction unbound in plasma) | 0.55 % | Lombardo F, Berellini G, Obach RS |
t_half (Half-life) | 1.80 hours | Lombardo F, Berellini G, Obach RS |
S (Water solubility) | 5.68 mg/mL | Bocci G, Oprea TI, Benet LZ |
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Source | Code | Description |
---|---|---|
MeSH PA | D058917 | Adenosine A2 Receptor Antagonists |
MeSH PA | D018927 | Anti-Asthmatic Agents |
MeSH PA | D001993 | Bronchodilator Agents |
MeSH PA | D018377 | Neurotransmitter Agents |
MeSH PA | D018373 | Peripheral Nervous System Agents |
MeSH PA | D058914 | Purinergic Antagonists |
MeSH PA | D058915 | Purinergic P1 Receptor Antagonists |
MeSH PA | D019141 | Respiratory System Agents |
CHEBI has role | CHEBI:35475 | non-steroidal anti-inflammatory agent |
CHEBI has role | CHEBI:35523 | bronchodilator |
CHEBI has role | CHEBI:38070 | antiarrhythmic agent |
CHEBI has role | CHEBI:49167 | anti-asthmatic drugs |
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Dissociation level | Dissociation constant | Type (acidic/basic) |
---|---|---|
pKa1 | 7.61 | acidic |
pKa2 | 8.27 | acidic |
pKa3 | 2.65 | Basic |
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Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
---|---|---|---|---|---|---|---|---|---|
Adenosine receptor A1 | GPCR | Ki | 4.38 | CHEMBL | |||||
Adenosine receptor A2b | GPCR | Ki | 5.33 | CHEMBL | |||||
Adenosine receptor A3 | GPCR | Ki | 4.03 | CHEMBL | |||||
Adenosine receptor A2a | GPCR | Ki | 4.49 | CHEMBL | |||||
cAMP-specific 3',5'-cyclic phosphodiesterase 4B | Enzyme | WOMBAT-PK | |||||||
Adenosine receptor A1 | GPCR | Ki | 4.49 | CHEMBL | |||||
Adenosine receptor A2a | GPCR | Ki | 4.49 | CHEMBL | |||||
Adenosine receptor A3 | GPCR | Ki | 4.19 | CHEMBL | |||||
Adenosine receptor A1 | GPCR | Ki | 4.22 | CHEMBL | |||||
Adenosine A2a receptor | GPCR | Ki | 4.04 | CHEMBL |
ID | Source |
---|---|
D04006 | KEGG_DRUG |
C0059372 | UMLSCUI |
CHEBI:126237 | CHEBI |
CHEMBL279898 | ChEMBL_ID |
DB00824 | DRUGBANK_ID |
1676 | PUBCHEM_CID |
4878 | INN_ID |
C034347 | MESH_SUPPLEMENTAL_RECORD_UI |
DT7DT5E518 | UNII |
None