8016-2798 Screening compound: 2-({[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-furyl]carbonyl}amino)-3-phenylpropanoic acid

8016-2798 Screening compound: 2-({[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-furyl]carbonyl}amino)-3-phenylpropanoic acid
8016-2798 Screening compound: 2-({[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-furyl]carbonyl}amino)-3-phenylpropanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-2798
2-({[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-furyl]carbonyl}amino)-3-phenylpropanoic acid

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

8016-2798

Molecular Formula

C23H21NO6 (C23 H21 NO6)

Compound Name

2-({[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-furyl]carbonyl}amino)-3-phenylpropanoic acid

IUPAC name

2-{[5-(23-dihydro-14-benzodioxin-6-yl)-2-methylfuran-3-yl]formamido}-3-phenylpropanoic acid

SMILES

Cc(oc(-c(cc1)cc2c1OCCO2)c1)c1C(NC(Cc1ccccc1)C(O)=O)=O

InChI

InChI=1S/C23H21NO6/c1-14-17(22(25)24-18(23(26)27)11-15-5-3-2-4-6-15)13-20(30-14)16-7-8-19-21(12-16)29-10-9-28-19/h2-8,12-13,18H,9-11H2,1H3,(H,24,25)(H,26,27)/t18-/m0/s1

InChI Key

GRCZPBSVGRPYCV-SFHVURJKSA-N

MDL Number (MFCD)

MFCD05241238

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

407.42

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.018

Distribution Coefficient, logD

-1.624

Water Solubility, LogSw

-2.94

Polar Surface Area

76.567

Acid Dissociation Constant (pKa)

3.76

Base Dissociation Constant (pKb)

-4.17

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

21.74

8016-2798 in Drug Discovery

Included in Screening Libraries

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

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Endocrine
  • Immune system
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Mechanism of action:
  • Epigenetic
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 8016-2798 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-2798?
Check Price and Availability of 8016-2798, 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 8016-2798 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-2798
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-2798
  • 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 8016-2798 available by request