C439-0730 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-(4-ethoxyphenyl)-2,4-dioxobutanamide

C439-0730 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-(4-ethoxyphenyl)-2,4-dioxobutanamide
C439-0730 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-(4-ethoxyphenyl)-2,4-dioxobutanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C439-0730
N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-(4-ethoxyphenyl)-2,4-dioxobutanamide

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

C439-0730

Molecular Formula

C20H19NO6 (C20 H19 NO6)

Compound Name

N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-(4-ethoxyphenyl)-2,4-dioxobutanamide

IUPAC name

N-[(2H-13-benzodioxol-5-yl)methyl]-4-(4-ethoxyphenyl)-24-dioxobutanamide

SMILES

CCOc(cc1)ccc1C(CC(C(NCc(cc1)cc2c1OCO2)=O)=O)=O

InChI

InChI=1S/C20H19NO6/c1-2-25-15-6-4-14(5-7-15)16(22)10-17(23)20(24)21-11-13-3-8-18-19(9-13)27-12-26-18/h3-9H,2,10-12H2,1H3,(H,21,24)

InChI Key

IANCDMODMNOFLN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14758056

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

369.37

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.163

Distribution Coefficient, logD

2.153

Water Solubility, LogSw

-2.80

Polar Surface Area

75.385

Acid Dissociation Constant (pKa)

9.04

Base Dissociation Constant (pKb)

-0.20

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

C439-0730 in Drug Discovery

Included in Screening Libraries

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

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with C439-0730 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C439-0730?
Check Price and Availability of C439-0730, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of C439-0730 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C439-0730
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C439-0730
  • 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 C439-0730 available by request