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IFLab1_003705 - Compound Summary (CID 768394)


BioActivity Results:
Tested in BioAssays: All: 1   Inactive: 1
BioActivity Summary: This Compound   with Similar Compounds

AID: 422 Source: Emory University Molecular Libraries Screening Center
HTS for 14-3-3 protein interaction modulators


Depositor-Supplied Synonyms: (Total: 8)
Sort:
IFLab1_003705
STOCK1S-40758
2-Benzyl-1-ethyl-1H-benzoimidazole
CID768394
ZINC00247576
BAS 00942969
IDI1_009812
EU-0068028


Properties Computed from Structure:
Molecular Weight236.31164 [g/mol]
Molecular FormulaC16H16N2
XLogP3-AA3.7
H-Bond Donor0
H-Bond Acceptor2
Rotatable Bond Count3
Exact Mass236.131349
MonoIsotopic Mass236.131349
Topological Polar Surface Area17.8
Heavy Atom Count18
Formal Charge0
Complexity260
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: 1-ethyl-2-(phenylmethyl)benzimidazole
Canonical SMILES: CCN1C2=CC=CC=C2N=C1CC3=CC=CC=C3
InChI: InChI=1S/C16H16N2/c1-2-18-15-11-7-6-10-14(15)17-16(18)12-13-8-4-3-5-9-
13/h3-11H,2,12H2,1H3
InChIKey: PWJYGSIIEUGRFW-UHFFFAOYSA-N


Compound Information:
CID 768394   
Create Date: 2005-07-08


Similar Compounds: 4201 Links
Similar Conformers: 4020 Links    View Conformers


Substance Information:
Substances: 10 Links

Category: [for same structure substances]
Biological Properties: 4 Links
   ChemBank ( 2 )
SID 48018046 - External ID: IDI1_009812
SID 11357284 - External ID: IFLab1_003705
   DiscoveryGate ( 1 )
SID 8209595 - External ID: 768394
   NextBio ( 1 )
SID 52201094 - External ID: 768394

NIH Molecular Libraries: 1 Link
   Emory University Molecular Libraries Screening Center ( 1 )
SID 24306024 - External ID: EU-0068028

Substance Vendors: 4 Links
   Ambinter ( 1 )
SID 48765024 - External ID: STOCK1S-40758
   ASINEX ( 1 )
SID 3986775 - External ID: BAS 00942969
   ChemSpider ( 1 )
SID 43867863 - External ID: 671965
   ZINC ( 1 )
SID 994572 - External ID: ZINC00247576

Theoretical Properties: 2 Links
   ChemDB ( 1 )
SID 5662468 - External ID: 4325435
   ZINC ( 1 )
SID 994572 - External ID: ZINC00247576
     

2D

3D
Compound ID768394
Molecular Weight236.31164 [g/mol]
Molecular FormulaC16H16N2
XLogP3-AA3.7
H-Bond Donor0
H-Bond Acceptor2


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