| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 10th, 2004 | 32 | Yes |
Popular Name: Darifenacin hydrobromide Darifenacin hydrobromide
Find On: PubMed — Wikipedia — Google
CAS Numbers: 133099-04-4 , 133099-07-7 , [133099-07-7]
(3S)-1-[2-(2,3-Dihydro-5-benzofuranyl)ethyl]-¦Á,¦Á-diphenyl-3-pyrrolidineacetamide
(S)-1-(2-(2,3-Dihydro-5-benzofuranyl)ethyl)-alpha,alpha-diphenyl-3-pyrrolidineacetamide
(S)-1-(2-(2,3-dihydro-5-benzofuranyl)ethyl)-alpha,alpha-diphenyl-3-pyrrolidineacetamide; DARIFENACIN
133099-04-4; D03654; Darifenacin (USAN/INN)
133099-07-7; D01699; Darifenacin hydrobromide (JAN/USAN); Enablex (TN)
2-(1-(2-(2,3-Dihydrobenzofuran-5-yl)ethyl)pyrrolidin-3-yl)-2,2-diphenylacetamide
2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
2-{(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl}-2,2-diphenylacetamide
| 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) | 4.67 | 11.71 | -52.82 | 3 | 4 | 1 | 57 | 427.568 | 7 | ↓ |
| Hi High (pH 8-9.5) | 4.67 | 10.48 | -13.04 | 2 | 4 | 0 | 56 | 426.56 | 7 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 2.98e-04 g/l | DrugBank-approved |
| Target | AChR | Selleck Chemicals |
| Therapy | M3 muscarinic antagonist, bladder suppressant | SMDC Pharmakon |
| PUBCHEM_PATENT_ID | US6106864 | IBM Patent Data |
| biological_use | Used to treat urinary incontinence | IBScreen Bioactives |
| mechanism | Works by blocking the M3 muscarinic acetylcholine receptor, which is primarily responsible for bladder muscle contractions | IBScreen Bioactives |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACM1-3-E | Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic | Eukaryotes | 6 | 0.36 | Binding ≤ 10μM |
| ACM2-2-E | Muscarinic Acetylcholine Receptor M2 (cluster #2 Of 6), Eukaryotic | Eukaryotes | 63 | 0.32 | Binding ≤ 10μM |
| ACM3-1-E | Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic | Eukaryotes | 1 | 0.39 | Binding ≤ 10μM |
| ACM4-1-E | Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic | Eukaryotes | 9 | 0.35 | Binding ≤ 10μM |
| ACM5-3-E | Muscarinic Acetylcholine Receptor M5 (cluster #3 Of 4), Eukaryotic | Eukaryotes | 2 | 0.38 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACM1_HUMAN | P11229 | Muscarinic Acetylcholine Receptor M1, Human | 5.5 | 0.36 | Binding ≤ 1μM |
| ACM2_HUMAN | P08172 | Muscarinic Acetylcholine Receptor M2, Human | 47 | 0.32 | Binding ≤ 1μM |
| ACM2_RAT | P10980 | Muscarinic Acetylcholine Receptor M2, Rat | 63 | 0.32 | Binding ≤ 1μM |
| ACM3_HUMAN | P20309 | Muscarinic Acetylcholine Receptor M3, Human | 0.84 | 0.40 | Binding ≤ 1μM |
| ACM3_RAT | P08483 | Muscarinic Acetylcholine Receptor M3, Rat | 2.5 | 0.38 | Binding ≤ 1μM |
| ACM4_HUMAN | P08173 | Muscarinic Acetylcholine Receptor M4, Human | 8.6 | 0.35 | Binding ≤ 1μM |
| ACM5_HUMAN | P08912 | Muscarinic Acetylcholine Receptor M5, Human | 2.3 | 0.38 | Binding ≤ 1μM |
| ACM1_HUMAN | P11229 | Muscarinic Acetylcholine Receptor M1, Human | 5.5 | 0.36 | Binding ≤ 10μM |
| ACM2_RAT | P10980 | Muscarinic Acetylcholine Receptor M2, Rat | 63 | 0.32 | Binding ≤ 10μM |
| ACM2_HUMAN | P08172 | Muscarinic Acetylcholine Receptor M2, Human | 47 | 0.32 | Binding ≤ 10μM |
| ACM3_HUMAN | P20309 | Muscarinic Acetylcholine Receptor M3, Human | 0.84 | 0.40 | Binding ≤ 10μM |
| ACM3_RAT | P08483 | Muscarinic Acetylcholine Receptor M3, Rat | 2.5 | 0.38 | Binding ≤ 10μM |
| ACM4_HUMAN | P08173 | Muscarinic Acetylcholine Receptor M4, Human | 8.6 | 0.35 | Binding ≤ 10μM |
| ACM5_HUMAN | P08912 | Muscarinic Acetylcholine Receptor M5, Human | 2.3 | 0.38 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Acetylcholine regulates insulin secretion | |
| G alpha (i) signalling events | |
| G alpha (q) signalling events | |
| Muscarinic acetylcholine receptors |
