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bamocaftor , Cystic fibrosis transmembrane conductance regulator positive modulator, CAS No.2204245-48-5, Cystic fibrosis transmembrane conductance regulator positive modulator

COA

Grade & Purity:

Moligand™

Cas Number: 2204245-48-5
Molecular Weight: 591.6
PubChem CID: 134393443

In stock

Item Number

B607923

Grouped product items
SKU	Size	Availability	Price	Qty
B607923-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$948.90
B607923-25mg	25mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,190.90

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Membrane Transporter (607)

Basic Description

Synonyms	beta-O-Methoxyphenyl acrolein \| Bamocaftor [USAN] \| N-(benzenesulfonyl)-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide \| AKOS040750705 \| WHO 11167 \| MS-30528 \| VX 659 pound>>VX659
Specifications & Purity	Moligand™
Grade	Moligand™
Action Type	POSITIVE MODULATOR
Mechanism of action	Cystic fibrosis transmembrane conductance regulator positive modulator

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Pyridines and derivatives
    - Subclass Pyrazolylpyridines

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Pyridines and derivatives
Subclass	Pyrazolylpyridines
Intermediate Tree Nodes	Not available
Direct Parent	Pyrazolylpyridines
Alternative Parents	Benzenesulfonamides Nicotinamides Benzenesulfonyl compounds Dialkylarylamines Aminopyridines and derivatives Alkyl aryl ethers Imidolactams Vinylogous amides Pyrrolidines Pyrazoles Organosulfonic acids and derivatives Heteroaromatic compounds Aminosulfonyl compounds Carboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	2-pyrazolylpyridine - Benzenesulfonamide - Benzenesulfonyl group - Pyridine carboxylic acid or derivatives - Pyridinecarboxamide - Nicotinamide - Dialkylarylamine - Aminopyridine - Alkyl aryl ether - Imidolactam - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Vinylogous amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Pyrrolidine - Pyrazole - Azole - Azacycle - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as pyrazolylpyridines. These are compounds containing a pyrazolylpyridine skeleton, which consists of a pyrazole linked (not fused) to a pyridine by a bond.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

CFTR Tclin Cystic fibrosis transmembrane conductance regulator (0 Activities)

Discover Target: CFTR

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Names and Identifiers

IUPAC Name	N-(benzenesulfonyl)-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
INCHI	InChI=1S/C28H32F3N5O4S/c1-19-17-26(2,3)35(18-19)24-21(25(37)34-41(38,39)20-7-5-4-6-8-20)9-10-22(32-24)36-15-11-23(33-36)40-16-14-27(12-13-27)28(29,30)31/h4-11,15,19H,12-14,16-18H2,1-3H3,(H,34,37)/t19-/m0/s1
InChIKey	IGEOJNMYRZUKIK-IBGZPJMESA-N
Smiles	C[C@@H]1CN(C(C1)(C)C)c1nc(ccc1C(=O)NS(=O)(=O)c1ccccc1)n1ccc(n1)OCCC1(CC1)C(F)(F)F
Isomeric SMILES	C[C@H]1CC(N(C1)C2=C(C=CC(=N2)N3C=CC(=N3)OCCC4(CC4)C(F)(F)F)C(=O)NS(=O)(=O)C5=CC=CC=C5)(C)C
PubChem CID	134393443
Molecular Weight	591.6

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	591.600 g/mol
XLogP3	5.900
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	9
Exact Mass	591.213 Da
Monoisotopic Mass	591.213 Da
Topological Polar Surface Area	115.000 Å²
Heavy Atom Count	41
Formal Charge	0
Complexity	1040.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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