WARNING: This product is for research use only, not for human or veterinary use.
Hodoodo CAT#: H532251
CAS#: 1627138-52-6
Description: ML380 is a highly potent and the first CNS penetrant M5 positive allosteric modulator (PAM).
Hodoodo Cat#: H532251
Name: ML380
CAS#: 1627138-52-6
Chemical Formula: C23H25F3N4O3S
Exact Mass: 494.16
Molecular Weight: 494.530
Elemental Analysis: C, 55.86; H, 5.10; F, 11.53; N, 11.33; O, 9.71; S, 6.48
Synonym: ML380; ML 380; ML-380; VU0481443; VU-0481443; VU 0481443;
IUPAC/Chemical Name: 1-((1H-indazol-5-yl)sulfonyl)-N-ethyl-N-(2-(trifluoromethyl)benzyl)piperidine-4-carboxamide
InChi Key: FJPQEOQGIZSLES-UHFFFAOYSA-N
InChi Code: InChI=1S/C23H25F3N4O3S/c1-2-29(15-17-5-3-4-6-20(17)23(24,25)26)22(31)16-9-11-30(12-10-16)34(32,33)19-7-8-21-18(13-19)14-27-28-21/h3-8,13-14,16H,2,9-12,15H2,1H3,(H,27,28)
SMILES Code: O=C(C1CCN(S(=O)(C2=CC3=C(NN=C3)C=C2)=O)CC1)N(CC)CC4=CC=CC=C4C(F)(F)F
Appearance: Solid powder
Purity: >98% (or refer to the Certificate of Analysis)
Shipping Condition: Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.
Storage Condition: Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).
Solubility: Soluble in DMSO
Shelf Life: >2 years if stored properly
Drug Formulation: This drug may be formulated in DMSO
Stock Solution Storage: 0 - 4 C for short term (days to weeks), or -20 C for long term (months).
HS Tariff Code: 2934.99.9001
More Info:
| Biological target: | ML380 is a potent, subtype-selective, and brain-penetrant positive allosteric modulator (PAM) of M5 mAChR, with EC50s of 190 and 610 nM for human and rat M5, respectively |
| In vitro activity: | TBD |
| In vivo activity: | TBD |
| Solvent | Max Conc. mg/mL | Max Conc. mM | |
|---|---|---|---|
| Solubility | |||
| DMSO | 100.0 | 202.21 |
The following data is based on the product molecular weight 494.53 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.
| Concentration / Solvent Volume / Mass | 1 mg | 5 mg | 10 mg |
|---|---|---|---|
| 1 mM | 1.15 mL | 5.76 mL | 11.51 mL |
| 5 mM | 0.23 mL | 1.15 mL | 2.3 mL |
| 10 mM | 0.12 mL | 0.58 mL | 1.15 mL |
| 50 mM | 0.02 mL | 0.12 mL | 0.23 mL |
| Formulation protocol: | TBD |
| In vitro protocol: | TBD |
| In vivo protocol: | TBD |
1: Berizzi AE, Gentry PR, Rueda P, Den Hoedt S, Sexton PM, Langmead CJ, Christopoulos A. Molecular Mechanisms of Action of M5 Muscarinic Acetylcholine Receptor Allosteric Modulators. Mol Pharmacol. 2016 Oct;90(4):427-36. doi: 10.1124/mol.116.104182. PubMed PMID: 27461343.
2: Gentry PR, Kokubo M, Bridges TM, Daniels JS, Niswender CM, Smith E, Chase P, Hodder PS, Rosen H, Conn PJ, Engers J, Brewer KA, Lindsley CW, Wood MR. Development of the First CNS penetrant M5 Positive Allosteric Modulator (PAM) Based on a Novel, non-Isatin Core. 2013 Dec 15 [updated 2015 Feb 11]. Probe Reports from the NIH Molecular Libraries Program [Internet]. Bethesda (MD): National Center for Biotechnology Information (US); 2010-. Available from http://www.ncbi.nlm.nih.gov/books/NBK280054/ PubMed PMID: 25834908.
3: Gentry PR, Kokubo M, Bridges TM, Noetzel MJ, Cho HP, Lamsal A, Smith E, Chase P, Hodder PS, Niswender CM, Daniels JS, Conn PJ, Lindsley CW, Wood MR. Development of a highly potent, novel M5 positive allosteric modulator (PAM) demonstrating CNS exposure: 1-((1H-indazol-5-yl)sulfoneyl)-N-ethyl-N-(2-(trifluoromethyl)benzyl)piperidine-4- carboxamide (ML380). J Med Chem. 2014 Sep 25;57(18):7804-10. doi: 10.1021/jm500995y. PubMed PMID: 25147929; PubMed Central PMCID: PMC4175000.
