AG0000MM

1000413-72-8 | [(3S)-6-({3-[4-(3-methanesulfonylpropoxy)-2,6-dimethylphenyl]phenyl}methoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid

AG0000MM

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CAS Number	1000413-72-8
Catalog Number	AG0000MM(AGN-PC-0OPDC8)
Chemical Name	[(3S)-6-({3-[4-(3-methanesulfonylpropoxy)-2,6-dimethylphenyl]phenyl}methoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid
IUPAC Name	2-[(3S)-6-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
InChI	InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)/t23-/m1/s1
InChI Key	BZCALJIHZVNMGJ-HSZRJFAPSA-N
MDL Number	MFCD18251445
Molecular Formula	C29H32O7S
Molecular Weight	524.6252
SMILES	O=C(O)C[C@@H]1COC2=CC(OCC3=CC(C4=C(C)C=C(OCCCS(=O)(C)=O)C=C4C)=CC=C3)=CC=C12
UNII	GLP1W4JXAH
Synonyms	(6-((2',6'-dimethyl-4'-(3-(methylsulfonyl)propoxy)biphenyl-3-yl)methoxy)-2,3-dihydro-1-benzofuran-3-yl)acetic acid hemihydrate, fasiglifam, TAK-875, TAK-875, Fasiglifam, 1000413-72-8, TAK875, TAK 875, UNII-GLP1W4JXAH, GLP1W4JXAH, (S)-2-(6-((2',6'-Dimethyl-4'-(3-(methylsulfonyl)propoxy)-[1,1'-biphenyl]-3-yl)methoxy)-2,3-dihydrobenzofuran-3-yl)acetic acid, CHEMBL1829174, [(3s)-6-({2',6'-Dimethyl-4'-[3-(Methylsulfonyl)propoxy]biphenyl-3-Yl}methoxy)-2,3-Dihydro-1-Benzofuran-3-Yl]acetic Acid, 3-Benzofuranacetic acid, 6-[[2',6'-diMethyl-4'-[3-(Methylsulfonyl)propoxy][1,1'-biphenyl]-3-yl]Methoxy]-2,3-dihydro-, (3S)-, J-501277, (3S)-6-[[2',6'-Dimethyl-4'-[3-(methylsulfonyl)propoxy][1,1'-biphenyl]-3-yl]methoxy]-2,3-dihydro-3-benzofuranacetic acid, [(3S)-6-({3-[4-(3-methanesulfonylpropoxy)-2,6-dimethylphenyl]phenyl}methoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid, Fasiglifam [USAN:INN], 4phu, ((3S)-6-((3-(4-(3-Methanesulfonylpropoxy)-2,6-dimethylphenyl]phenyl}methoxy)-2,3-dihydro-1-benzofuran-3-yl)acetic acid, [(3S)-6-([2',6'-DIMETHYL-4'-[3-(METHYLSULFONYL)PROPOXY]BIPHENYL-3-YL]METHOXY)-2,3-DIHYDRO-1-BENZOFURAN-3-YL]ACETIC ACID, Fasiglifam (INN), PubChem24441, TAK-875(Fasiglifam), cc-64, SCHEMBL204652, GTPL6484, C29H32O7S, KS-00001CRE, AOB2992, EX-A203, QCR-231, BZCALJIHZVNMGJ-HSZRJFAPSA-N, 1234474-57-7, BCP02430, ABP000968, BDBM50386790, MFCD18251445, ZINC68208039, AKOS025289552, CS-0282, DB12491, PB24359, RL00005, RL00413, NCGC00346669-01, AC-25651, AK170559, AT-35664, HY-10480, SC-86271, AB0033816, A8339, X7587, D10336, Q-4156, 1000413-72-8 , TAK875 , TAK 875, 2-[(3S)-6-({3-[4-(3-methanesulfonylpropoxy)-2,6-dimethylphenyl]phenyl}methoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid, 2YB, Fasiglifam [INN], D0V1WQ, CHEMBL2047159, ACN-037499, A11018, C557331, (6-((2',6'-dimethyl-4'-(3-(methylsulfonyl)propoxy)biphenyl-3-yl)methoxy)-2,3-dihydro-1-benzofuran-3-yl)acetic acid hemihydrate, 109635-64-5,

Complexity	828
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	524.187g/mol
Formal Charge	0
Heavy Atom Count	37
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	524.628g/mol
Monoisotopic Mass	524.187g/mol
Rotatable Bond Count	11
Topological Polar Surface Area	108A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	4.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

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