ML-233

Catalog:	BB076263
Product Name:	ML-233
Synonyms:	CID-46905036; (E)-4-methyl-5-(((phenylsulfonyl)oxy)imino)-[1,1'-bi(cyclohexane)]-3,6-dien-2-one

Technical Data

IUPAC Name:	[(Z)-(5-cyclohexyl-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate
Description:	ML-233 is a novel apelin receptor (APJ) agonist.
Molecular Weight:	359.44
Molecular Formula:	C19H21NO4S
Canonical SMILES:	CC1=CC(=O)C(=CC1=NOS(=O)(=O)C2=CC=CC=C2)C3CCCCC3
InChI:	InChI=1S/C19H21NO4S/c1-14-12-19(21)17(15-8-4-2-5-9-15)13-18(14)20-24-25(22,23)16-10-6-3-7-11-16/h3,6-7,10-13,15H,2,4-5,8-9H2,1H3/b20-18-
InChI Key:	RSMZOLWJZGIWOV-ZZEZOPTASA-N
Storage:	Amber Vial, -20°C Freezer, Under inert atmosphere
References:	Tatemoto, K., et al. Biochem. Biophys. Res. Commun., 251, 471 (1998); Scimia, M., et al. Nature, 488, 394 (2012).

Complexity:	700
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	359.11912932
Formal Charge:	0
Heavy Atom Count:	25
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	359.11912932
Rotatable Bond Count:	4
Topological Polar Surface Area:	81.2Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.7