| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 6th, 2004 | 26 | Yes |
Popular Name: Oxybutynin Oxybutynin
Find On: PubMed — Wikipedia — Google
CAS Numbers: 1508-65-2 , 230949-16-3 , 5633-20-5 , [1508-65-2] , [5633-20-5]
1508-65-2; Oxybutynin chloride; Prestwick_621
4-(Diethylamino)-2-butynyl alpha-phenylcyclohexaneglycolic acid ester
4-(diethylamino)-2-butynyl-alpha-cyclohexyl-alpha-hydroxybenzeneacetate
4-(diethylamino)-2-butynyl-alpha-phenylcyclohexaneglycolate
4-(diethylamino)but-2-yn-1-yl cyclohexyl(hydroxy)phenylacetate
4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
4-Diethylamino-2-butinyl alpha-cyclohexylmandelat
4-Diethylamino-2-butynyl alpha-phenylcyclohexaneglycolate
Benzeneacetic acid, alpha-cyclohexyl-alpha-hydroxy-, 4-(diethylamino)-2-butynyl ester
CPD000058490; OXYBUTYNIN CHLORIDE; SAM002564226
Cyclohexaneglycolic acid, .alpha.-phenyl-, 4-(diethylamino)-2-butynyl ester
Cyclohexaneglycolic acid, alpha-phenyl-, 4-(diethylamino)-2-butynyl ester
Ditropan, Lyrinel XL, Oxytrol, Oxybutynin
Esoxybutynin (INN); Esoxybutynin Chloride (USAN)
oxibutinina; oxybutynin; oxybutynine; oxybutyninum
USAN); Oxybutynin Chloride (FDA
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 4.86 | 11.71 | -36.8 | 2 | 4 | 1 | 51 | 358.502 | 8 | ↓ |
| Mid Mid (pH 6-8) | 4.86 | 9.56 | -6.29 | 1 | 4 | 0 | 50 | 357.494 | 8 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 1.00e-02 g/l | DrugBank-approved |
| Purity | 95% | Fluorochem |
| Purity | 97% | Fluorochem |
| Target | AChR | Selleck Chemicals |
| Therapy | anticholinergic | SMDC Pharmakon |
| Patent Database Links | EP1364659; EP1457490; EP1547589; EP1652532; EP1714641; EP1721607; EP1829534; EP1967202; EP1992342; US2004254182; US2006160887; US2007184112; US2007207222; US2007215511; US2007219171; US2007248658; US2007249604; US2007270436; WO2006091697; WO2007096300; WO | ChEBI |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : O-4115; NCC_SUPPLIER_SAMPLE_COMMENTS : WHITE POWDER; 1 hydrogen chloride | NIH Clinical Collection via PubChem |
| Target | Others | Selleck Chemicals |
| Indications | overactive bladder | KeyOrganics Bioactives |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: O-4115; SALT: 1 hydrogen chloride; SUPPLIER_COMMENTS: WHITE POWDER | NIH Clinical Collection via PubChem |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACM1-4-E | Muscarinic Acetylcholine Receptor M1 (cluster #4 Of 5), Eukaryotic | Eukaryotes | 1 | 0.48 | Binding ≤ 10μM |
| ACM2-2-E | Muscarinic Acetylcholine Receptor M2 (cluster #2 Of 6), Eukaryotic | Eukaryotes | 7 | 0.44 | Binding ≤ 10μM |
| ACM3-1-E | Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic | Eukaryotes | 1 | 0.48 | Binding ≤ 10μM |
| Z50425-1-O | Plasmodium Falciparum (cluster #1 Of 22), Other | Other | 5012 | 0.29 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACM1_RAT | P08482 | Muscarinic Acetylcholine Receptor M1, Rat | 5.9 | 0.44 | Binding ≤ 1μM |
| ACM1_HUMAN | P11229 | Muscarinic Acetylcholine Receptor M1, Human | 1 | 0.48 | Binding ≤ 1μM |
| ACM2_HUMAN | P08172 | Muscarinic Acetylcholine Receptor M2, Human | 16 | 0.42 | Binding ≤ 1μM |
| ACM2_RAT | P10980 | Muscarinic Acetylcholine Receptor M2, Rat | 14 | 0.42 | Binding ≤ 1μM |
| ACM3_RAT | P08483 | Muscarinic Acetylcholine Receptor M3, Rat | 0.95 | 0.49 | Binding ≤ 1μM |
| ACM3_HUMAN | P20309 | Muscarinic Acetylcholine Receptor M3, Human | 0.78 | 0.49 | Binding ≤ 1μM |
| ACM1_HUMAN | P11229 | Muscarinic Acetylcholine Receptor M1, Human | 1 | 0.48 | Binding ≤ 10μM |
| ACM1_RAT | P08482 | Muscarinic Acetylcholine Receptor M1, Rat | 5.9 | 0.44 | Binding ≤ 10μM |
| ACM2_RAT | P10980 | Muscarinic Acetylcholine Receptor M2, Rat | 14 | 0.42 | Binding ≤ 10μM |
| ACM2_HUMAN | P08172 | Muscarinic Acetylcholine Receptor M2, Human | 16 | 0.42 | Binding ≤ 10μM |
| ACM3_HUMAN | P20309 | Muscarinic Acetylcholine Receptor M3, Human | 0.78 | 0.49 | Binding ≤ 10μM |
| ACM3_RAT | P08483 | Muscarinic Acetylcholine Receptor M3, Rat | 0.95 | 0.49 | Binding ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 1584.89319 | 0.31 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Acetylcholine regulates insulin secretion | |
| G alpha (i) signalling events | |
| G alpha (q) signalling events | |
| Muscarinic acetylcholine receptors |
