8016-2803 Screening compound: 2-({[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-furyl]carbonyl}amino)-3-(1H-indol-2-yl)propanoic acid

8016-2803 Screening compound: 2-({[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-furyl]carbonyl}amino)-3-(1H-indol-2-yl)propanoic acid
8016-2803 Screening compound: 2-({[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-furyl]carbonyl}amino)-3-(1H-indol-2-yl)propanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-2803
2-({[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-furyl]carbonyl}amino)-3-(1H-indol-2-yl)propanoic 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

8016-2803

Molecular Formula

C25H22N2O6 (C25 H22 N2 O6)

Compound Name

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

IUPAC name

2-{[5-(23-dihydro-14-benzodioxin-6-yl)-2-methylfuran-3-yl]formamido}-3-(1H-indol-2-yl)propanoic acid

SMILES

Cc(oc(-c(cc1)cc2c1OCCO2)c1)c1C(NC(Cc1cc(cccc2)c2[nH]1)C(O)=O)=O

InChI

InChI=1S/C25H22N2O6/c1-14-18(13-22(33-14)16-6-7-21-23(11-16)32-9-8-31-21)24(28)27-20(25(29)30)12-17-10-15-4-2-3-5-19(15)26-17/h2-7,10-11,13,20,26H,8-9,12H2,1H3,(H,27,28)(H,29,30)/t20-/m0/s1

InChI Key

BMBXLIYGTUVGTH-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD05855183

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

446.46

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.045

Distribution Coefficient, logD

-1.611

Water Solubility, LogSw

-3.07

Polar Surface Area

86.412

Acid Dissociation Constant (pKa)

3.74

Base Dissociation Constant (pKb)

-3.33

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.00

8016-2803 in Drug Discovery

Included in Screening Libraries

ACE2 Library (3043 compounds)

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

CORONAVIRUS Library (20774 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:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 8016-2803 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-2803?
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What is the minimum amount of 8016-2803 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-2803
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-2803
  • 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 8016-2803 available by request