| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 6th, 2004 | 19 | No |
Popular Name: 3-(Hexyloxy)-4-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)-1,2,5-thiadiazole 3-(Hexyloxy)-4-(1-methyl-1,2,5,6…
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CAS Numbers: 131986-45-3 , 141064-23-5 , 152854-19-8
(2R,3R)-2,3-dihydroxybutanedioic acid
131986-45-3; C11767; Xanomeline
152854-19-8; D06331; Xanomeline tartrate (USAN)
3-(4-(Hexyloxy)-1,2,5-thiadiazol-3-yl)-1,2,5,6-tetrahydro-1-methylpyridine L-(+)-tartrate (1:1)
3-hexoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
5-(4-Hexyloxy-[1,2,5]thiadiazol-3-yl)-1-methyl-1,2,3,6-tetrahydro-pyridine
Pyridine,3-[4-(hexyloxy)-1,2,5-thiadiazol-3-yl]-1,2,5,6-tetrahydro-1-methyl-
| 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) | 3.79 | -1.9 | -37.94 | 1 | 4 | 1 | 39 | 282.433 | 7 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Purity | 95% | Fluorochem |
| Patent Database Links | US2007259859; WO2007128674 | ChEBI |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACM1-1-E | Muscarinic Acetylcholine Receptor M1 (cluster #1 Of 5), Eukaryotic | Eukaryotes | 5700 | 0.39 | Binding ≤ 10μM |
| ACM2-4-E | Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic | Eukaryotes | 16 | 0.57 | Binding ≤ 10μM |
| ACM3-4-E | Muscarinic Acetylcholine Receptor M3 (cluster #4 Of 5), Eukaryotic | Eukaryotes | 13 | 0.58 | Binding ≤ 10μM |
| ACM4-3-E | Muscarinic Acetylcholine Receptor M4 (cluster #3 Of 6), Eukaryotic | Eukaryotes | 72 | 0.53 | Binding ≤ 10μM |
| ACM5-3-E | Muscarinic Acetylcholine Receptor M5 (cluster #3 Of 4), Eukaryotic | Eukaryotes | 80 | 0.52 | Binding ≤ 10μM |
| ACM1-2-E | Muscarinic Acetylcholine Receptor M1 (cluster #2 Of 3), Eukaryotic | Eukaryotes | 57 | 0.53 | Functional ≤ 10μM |
| ACM3-3-E | Muscarinic Acetylcholine Receptor M3 (cluster #3 Of 3), Eukaryotic | Eukaryotes | 120 | 0.51 | Functional ≤ 10μM |
| ACM4-3-E | Muscarinic Acetylcholine Receptor M4 (cluster #3 Of 3), Eukaryotic | Eukaryotes | 6 | 0.61 | Functional ≤ 10μM |
| ACM5-3-E | Muscarinic Acetylcholine Receptor M5 (cluster #3 Of 3), Eukaryotic | Eukaryotes | 140 | 0.51 | Functional ≤ 10μM |
| Z104303-1-O | Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other | Other | 10 | 0.59 | Binding ≤ 10μM |
| Z50592-8-O | Oryctolagus Cuniculus (cluster #8 Of 8), Other | Other | 0 | 0.00 | Functional ≤ 10μM |
| Z80024-1-O | A9 (Fibroblast Cells) (cluster #1 Of 3), Other | Other | 7000 | 0.38 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z104303 | Z104303 | Muscarinic Acetylcholine Receptor | 9.7 | 0.59 | Binding ≤ 1μM |
| ACM1_HUMAN | P11229 | Muscarinic Acetylcholine Receptor M1, Human | 42 | 0.54 | Binding ≤ 1μM |
| ACM1_RAT | P08482 | Muscarinic Acetylcholine Receptor M1, Rat | 10 | 0.59 | Binding ≤ 1μM |
| ACM2_RAT | P10980 | Muscarinic Acetylcholine Receptor M2, Rat | 16 | 0.57 | Binding ≤ 1μM |
| ACM2_HUMAN | P08172 | Muscarinic Acetylcholine Receptor M2, Human | 120 | 0.51 | Binding ≤ 1μM |
| ACM3_HUMAN | P20309 | Muscarinic Acetylcholine Receptor M3, Human | 13 | 0.58 | Binding ≤ 1μM |
| ACM4_HUMAN | P08173 | Muscarinic Acetylcholine Receptor M4, Human | 72 | 0.53 | Binding ≤ 1μM |
| ACM5_HUMAN | P08912 | Muscarinic Acetylcholine Receptor M5, Human | 80 | 0.52 | Binding ≤ 1μM |
| Z104303 | Z104303 | Muscarinic Acetylcholine Receptor | 9.7 | 0.59 | Binding ≤ 10μM |
| ACM1_MOUSE | P12657 | Muscarinic Acetylcholine Receptor M1, Mouse | 5700 | 0.39 | Binding ≤ 10μM |
| ACM1_HUMAN | P11229 | Muscarinic Acetylcholine Receptor M1, Human | 42 | 0.54 | Binding ≤ 10μM |
| ACM1_RAT | P08482 | Muscarinic Acetylcholine Receptor M1, Rat | 10 | 0.59 | Binding ≤ 10μM |
| ACM2_RAT | P10980 | Muscarinic Acetylcholine Receptor M2, Rat | 16 | 0.57 | Binding ≤ 10μM |
| ACM2_HUMAN | P08172 | Muscarinic Acetylcholine Receptor M2, Human | 120 | 0.51 | Binding ≤ 10μM |
| ACM3_HUMAN | P20309 | Muscarinic Acetylcholine Receptor M3, Human | 13 | 0.58 | Binding ≤ 10μM |
| ACM4_HUMAN | P08173 | Muscarinic Acetylcholine Receptor M4, Human | 72 | 0.53 | Binding ≤ 10μM |
| ACM5_HUMAN | P08912 | Muscarinic Acetylcholine Receptor M5, Human | 80 | 0.52 | Binding ≤ 10μM |
| Z80024 | Z80024 | A9 (Fibroblast Cells) | 7000 | 0.38 | Functional ≤ 10μM |
| ACM1_HUMAN | P11229 | Muscarinic Acetylcholine Receptor M1, Human | 0.1 | 0.74 | Functional ≤ 10μM |
| ACM3_HUMAN | P20309 | Muscarinic Acetylcholine Receptor M3, Human | 120 | 0.51 | Functional ≤ 10μM |
| ACM4_HUMAN | P08173 | Muscarinic Acetylcholine Receptor M4, Human | 6.2 | 0.60 | Functional ≤ 10μM |
| ACM5_HUMAN | P08912 | Muscarinic Acetylcholine Receptor M5, Human | 140 | 0.51 | Functional ≤ 10μM |
| Z50592 | Z50592 | Oryctolagus Cuniculus | 0.1 | 0.74 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Acetylcholine regulates insulin secretion | |
| G alpha (i) signalling events | |
| G alpha (q) signalling events | |
| Muscarinic acetylcholine receptors |
