C094-0228 Screening compound: (2Z)-3-(2H-1,3-benzodioxol-5-yl)-N-{[(2H-1,3-benzodioxol-5-yl)carbamoyl](4-methylphenyl)methyl}prop-2-enamide

C094-0228 Screening compound: (2Z)-3-(2H-1,3-benzodioxol-5-yl)-N-{[(2H-1,3-benzodioxol-5-yl)carbamoyl](4-methylphenyl)methyl}prop-2-enamide
C094-0228 Screening compound: (2Z)-3-(2H-1,3-benzodioxol-5-yl)-N-{[(2H-1,3-benzodioxol-5-yl)carbamoyl](4-methylphenyl)methyl}prop-2-enamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C094-0228
(2Z)-3-(2H-1,3-benzodioxol-5-yl)-N-{[(2H-1,3-benzodioxol-5-yl)carbamoyl](4-methylphenyl)methyl}prop-2-enamide

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

C094-0228

Molecular Formula

C26H22N2O6 (C26 H22 N2 O6)

Compound Name

(2Z)-3-(2H-1,3-benzodioxol-5-yl)-N-{[(2H-1,3-benzodioxol-5-yl)carbamoyl](4-methylphenyl)methyl}prop-2-enamide

IUPAC name

(2Z)-3-(2H-13-benzodioxol-5-yl)-N-{[(2H-13-benzodioxol-5-yl)carbamoyl](4-methylphenyl)methyl}prop-2-enamide

SMILES

Cc1ccc(C(C(Nc(cc2)cc3c2OCO3)=O)NC(/C=C\c(cc2)cc3c2OCO3)=O)cc1

InChI

InChI=1S/C26H22N2O6/c1-16-2-6-18(7-3-16)25(26(30)27-19-8-10-21-23(13-19)34-15-32-21)28-24(29)11-5-17-4-9-20-22(12-17)33-14-31-20/h2-13,25H,14-15H2,1H3,(H,27,30)(H,28,29)/t25-/m1/s1

InChI Key

BSEWAUSLBYUWKC-RUZDIDTESA-N

MDL Number (MFCD)

MFCD03449749

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

458.47

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.508

Distribution Coefficient, logD

4.508

Water Solubility, LogSw

-4.38

Polar Surface Area

81.113

Acid Dissociation Constant (pKa)

10.91

Base Dissociation Constant (pKb)

1.04

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

15.40

C094-0228 in Drug Discovery

Included in Screening Libraries

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C094-0228 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C094-0228?
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What is the minimum amount of C094-0228 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C094-0228
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C094-0228
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of C094-0228 available by request