C094-0234 Screening compound: (2Z)-3-(2H-1,3-benzodioxol-5-yl)-N-{[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl](4-methylphenyl)methyl}-N-methylprop-2-enamide

C094-0234 Screening compound: (2Z)-3-(2H-1,3-benzodioxol-5-yl)-N-{[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl](4-methylphenyl)methyl}-N-methylprop-2-enamide
C094-0234 Screening compound: (2Z)-3-(2H-1,3-benzodioxol-5-yl)-N-{[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl](4-methylphenyl)methyl}-N-methylprop-2-enamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C094-0234
(2Z)-3-(2H-1,3-benzodioxol-5-yl)-N-{[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl](4-methylphenyl)methyl}-N-methylprop-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

C094-0234

Molecular Formula

C28H26N2O6 (C28 H26 N2 O6)

Compound Name

(2Z)-3-(2H-1,3-benzodioxol-5-yl)-N-{[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl](4-methylphenyl)methyl}-N-methylprop-2-enamide

IUPAC name

(2Z)-3-(2H-13-benzodioxol-5-yl)-N-{[(23-dihydro-14-benzodioxin-6-yl)carbamoyl](4-methylphenyl)methyl}-N-methylprop-2-enamide

SMILES

Cc1ccc(C(C(Nc(cc2)cc3c2OCCO3)=O)N(C)C(/C=C\c(cc2)cc3c2OCO3)=O)cc1

InChI

InChI=1S/C28H26N2O6/c1-18-3-7-20(8-4-18)27(28(32)29-21-9-11-22-25(16-21)34-14-13-33-22)30(2)26(31)12-6-19-5-10-23-24(15-19)36-17-35-23/h3-12,15-16,27H,13-14,17H2,1-2H3,(H,29,32)/t27-/m1/s1

InChI Key

FJDSRDGJLCIQEZ-HHHXNRCGSA-N

MDL Number (MFCD)

MFCD03449753

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

486.52

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.770

Distribution Coefficient, logD

3.770

Water Solubility, LogSw

-3.99

Polar Surface Area

70.682

Acid Dissociation Constant (pKa)

10.64

Base Dissociation Constant (pKb)

1.17

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

21.40

C094-0234 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

CNS Annotated Library (688 compounds)

Human GPCR Annotated Library (5539 compounds)

Selective Target Activity Profiling Library (14702 compounds)

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 C094-0234 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C094-0234?
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What is the minimum amount of C094-0234 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C094-0234
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C094-0234
  • 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 C094-0234 available by request