| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 30th, 2005 | 11 | No |
Popular Name: Methacholine chloride Methacholine chloride
Find On: PubMed — Wikipedia — Google
CAS Numbers: 333-31-3 , 55-92-5 , 590-63-6 , 62-51-1 , 62-51-1, 55-92-5 [methacholine] , 625-19-4 , [590-63-6] , [625-19-4]
55-92-5; Acetyl-beta-methylcholine; C07471; Methacholine
62-51-1; D04970; Methacholine chloride (USAN/INN); Provocholine (TN)
62-51-1; Methacholine chloride; Prestwick_981
Acetyl beta-methylcholine bromide
Acetyl beta-methylcholine bromide, 98%
Acetyl-beta-methylcholine bromide, 99%
Acetyl-beta-methylcholine chloride, 98%
ACETYL-BETA-METHYLCHOLINE IODIDE
Acetyl-beta-methylcholine; Acetylmethylcholine; MCh; Methacholine
Acetyl-β-methylcholine chloride
Carbamyl-beta-methylcholine chloride
| 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) | -3.20 | 7.01 | -33.25 | 0 | 3 | 1 | 26 | 160.237 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| MP | 147 | TCI |
| Melting_Point | 147-151? | Alfa-Aesar |
| Melting_Point | 147-151° | Alfa-Aesar |
| Mp [°C] | 150 - 152 | Acros Organics |
| Mp [°C] | 170 | Acros Organics |
| MP | 172 | TCI |
| ALOGPS_SOLUBILITY | 6.78e-02 g/l | DrugBank-approved |
| Purity | 98% | Fluorochem |
| UniProt Database Links | CASP6_HUMAN; CASP6_MOUSE; CASP6_RAT; CASP7_HUMAN; CASP7_MESAU; CASP7_MOUSE; CASP8_HUMAN; CASP9_HUMAN; CASP9_MOUSE; CASPA_HUMAN; CH3L1_HUMAN; CLCA1_MOUSE; FCGRN_RAT; MCH1_ONCKE; MCH1_ONCKI; MCH1_ONCMY; MCH1_ONCTS; MCH2_ONCKE; MCH2_ONCMY; MCH2_ONCTS; MCHL1_ | ChEBI |
| Therapy | cholinergic, diagnostic aid | SMDC Pharmakon |
| Patent Database Links | EP1584334; EP1815846; EP1829527; EP1829528 | ChEBI |
| Patent Database Links | EP1584334; US2007179087; US2007238762; WO2007114549 | ChEBI |
| H phrase | H302: Harmful if swallowed; H315: Causes skin irritation; H319: Causes serious eye irritation | Acros Organics |
| H phrase | H319: Causes serious eye irritation | Acros Organics |
| H phrase | H319: Causes serious eye irritation; H335: May cause respiratory irritation; H315: Causes skin irritation; H302: Harmful if swallowed; H312: Harmful in contact with skin | Acros Organics |
| Notes | Metabolically stable of analog of acetylcholine | Apollo Scientific Bioactives |
| P phrase | P280: Wear protective gloves/protective clothing/eye protection/face protection | Acros Organics |
| P phrase | P280: Wear protective gloves/protective clothing/eye protection/face protection; P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/p | Acros Organics |
| P phrase | P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P362: Take off contaminated clothing and wash before reuse; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Con | Acros Organics |
| R phrase | R21/22: Harmful in contact with skin and if swallowed. | Acros Organics |
| R phrase | R21/22: Harmful in contact with skin and if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin. | Acros Organics |
| R phrase | R22: Harmful if swallowed.; R36/38: Irritating to eyes and skin. | Acros Organics |
| S phrase | S24/25: Avoid contact with skin and eyes. | Acros Organics |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. | Acros Organics |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection. | Acros Organics |
| Hazard | XN: Harmful | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACM2-2-E | Muscarinic Acetylcholine Receptor M2 (cluster #2 Of 6), Eukaryotic | Eukaryotes | 59 | 0.92 | Binding ≤ 10μM |
| ACM4-2-E | Muscarinic Acetylcholine Receptor M4 (cluster #2 Of 6), Eukaryotic | Eukaryotes | 1600 | 0.74 | Binding ≤ 10μM |
| ACM1-1-E | Muscarinic Acetylcholine Receptor M1 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 400 | 0.81 | Functional ≤ 10μM |
| ACM3-1-E | Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 120 | 0.88 | Functional ≤ 10μM |
| ACM4-1-E | Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 700 | 0.78 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACM2_RAT | P10980 | Muscarinic Acetylcholine Receptor M2, Rat | 380 | 0.82 | Binding ≤ 1μM |
| ACM2_HUMAN | P08172 | Muscarinic Acetylcholine Receptor M2, Human | 380 | 0.82 | Binding ≤ 1μM |
| ACM2_RAT | P10980 | Muscarinic Acetylcholine Receptor M2, Rat | 380 | 0.82 | Binding ≤ 10μM |
| ACM2_HUMAN | P08172 | Muscarinic Acetylcholine Receptor M2, Human | 380 | 0.82 | Binding ≤ 10μM |
| ACM4_RAT | P08485 | Muscarinic Acetylcholine Receptor M4, Rat | 1600 | 0.74 | Binding ≤ 10μM |
| ACM4_HUMAN | P08173 | Muscarinic Acetylcholine Receptor M4, Human | 1600 | 0.74 | Binding ≤ 10μM |
| ACM1_RAT | P08482 | Muscarinic Acetylcholine Receptor M1, Rat | 400 | 0.81 | Functional ≤ 10μM |
| ACM3_RAT | P08483 | Muscarinic Acetylcholine Receptor M3, Rat | 120 | 0.88 | Functional ≤ 10μM |
| ACM4_RAT | P08485 | Muscarinic Acetylcholine Receptor M4, Rat | 700 | 0.78 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Acetylcholine regulates insulin secretion | |
| G alpha (i) signalling events | |
| G alpha (q) signalling events | |
| Muscarinic acetylcholine receptors |
No pre-computed analogs available. Try a structural similarity search.