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CID36746 - Compound Summary (CID 36746)


BioActivity Results:
Tested in BioAssays: All: 2   Inactive: 2
BioActivity Summary: This Compound   with Similar Compounds

AID: 1422 Source: Emory University Molecular Libraries Screening Center
Inhibitors of the EP2 Prostaglandin E2 Receptor - Primary Screen

AID: 940 Source: Emory University Molecular Libraries Screening Center
Modulators of the EP2 prostaglandin E2 receptor - Primary Screening


Depositor-Supplied Synonyms: (Total: 10)
Sort:
CID36746
N-p-Anisyl-3-methylbenzofuran-2-carboxamide
ZINC02009756
BAS 03303118
LS-34929
N-(4-Methoxyphenyl)-3-methyl-2-benzofurancarboxamide
T6005944
2-BENZOFURANCARBOXAMIDE, N-(p-METHOXYPHENYL)-3-METHYL-
3-Methyl-benzofuran-2-carboxylic acid (4-methoxy-phenyl)-amide
34319-22-7


Properties Computed from Structure:
Molecular Weight281.3059 [g/mol]
Molecular FormulaC17H15NO3
XLogP3-AA3.8
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count3
Tautomer Count2
Exact Mass281.105193
MonoIsotopic Mass281.105193
Topological Polar Surface Area51.5
Heavy Atom Count21
Formal Charge0
Complexity365
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
IUPAC Name: N-(4-methoxyphenyl)-3-methyl-1-benzofuran-2-carboxamide
Canonical SMILES: CC1=C(OC2=CC=CC=C12)C(=O)NC3=CC=C(C=C3)OC
InChI: InChI=1S/C17H15NO3/c1-11-14-5-3-4-6-15(14)21-16(11)17(19)18-12-7-9-13
(20-2)10-8-12/h3-10H,1-2H3,(H,18,19)
InChIKey: JXMSJEIXLQENFY-UHFFFAOYSA-N


Compound Information:
CID 36746   
Create Date: 2005-07-12


Similar Compounds: 1423 Links
Similar Conformers: 8135 Links    View Conformers


Substance Information:
Substances: 10 Links

Category: [for same structure substances]
Biological Properties: 3 Links
   DiscoveryGate ( 1 )
SID 8174658 - External ID: 36746
   LeadScope ( 1 )
SID 49884874 - External ID: LS-34929
   NextBio ( 1 )
SID 50295502 - External ID: 36746

NIH Molecular Libraries: 1 Link
   Emory University Molecular Libraries Screening Center ( 1 )
SID 26628449 - External ID: BAS 03303118

Substance Vendors: 4 Links
   Ambinter ( 1 )
SID 48864675 - External ID: T6005944
   ASINEX ( 1 )
SID 4063855 - External ID: BAS 03303118
   ChemSpider ( 1 )
SID 34678142 - External ID: 33748
   ZINC ( 1 )
SID 2102812 - External ID: ZINC02009756

Theoretical Properties: 2 Links
   ChemDB ( 1 )
SID 5847996 - External ID: 5158658
   ZINC ( 1 )
SID 2102812 - External ID: ZINC02009756

Toxicology: 1 Link
   ChemIDplus ( 1 )
SID 178220 - External ID: 034319227
     

2D

3D
Compound ID36746
Molecular Weight281.3059 [g/mol]
Molecular FormulaC17H15NO3
XLogP3-AA3.8
H-Bond Donor1
H-Bond Acceptor3


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