0828-0163 Screening compound: diethyl 2-butyl-2-[6-oxo-5-(4-toluidino)-6H-anthra[1,9-cd]isoxazol-3-yl]malonate

0828-0163 Screening compound: diethyl 2-butyl-2-[6-oxo-5-(4-toluidino)-6H-anthra[1,9-cd]isoxazol-3-yl]malonate
0828-0163 Screening compound: diethyl 2-butyl-2-[6-oxo-5-(4-toluidino)-6H-anthra[1,9-cd]isoxazol-3-yl]malonate alternative view

Chemical Structure Depiction of ChemDiv screening compound 0828-0163
diethyl 2-butyl-2-[6-oxo-5-(4-toluidino)-6H-anthra[1,9-cd]isoxazol-3-yl]malonate

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

0828-0163

Molecular Formula

C32H32N2O6 (C32 H32 N2 O6)

Compound Name

diethyl 2-butyl-2-[6-oxo-5-(4-toluidino)-6H-anthra[1,9-cd]isoxazol-3-yl]malonate

IUPAC name

13-diethyl 2-butyl-2-{10-[(4-methylphenyl)amino]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.0^{27}.0^{1316}]hexadeca-1(16)2(7)3591113-heptaen-12-yl}propanedioate

SMILES

CCCCC(C(OCC)=O)(C(OCC)=O)c(c1noc(-c2c3cccc2)c11)cc(Nc2ccc(C)cc2)c1C3=O

InChI

InChI=1S/C32H32N2O6/c1-5-8-17-32(30(36)38-6-2,31(37)39-7-3)23-18-24(33-20-15-13-19(4)14-16-20)25-26-27(23)34-40-29(26)22-12-10-9-11-21(22)28(25)35/h9-16,18,33H,5-8,17H2,1-4H3

InChI Key

NXTYLKZQVJMABC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00602222

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

540.62

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

8.478

Distribution Coefficient, logD

8.478

Water Solubility, LogSw

-6.08

Polar Surface Area

84.903

Acid Dissociation Constant (pKa)

19.62

Base Dissociation Constant (pKb)

-4.67

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.30

0828-0163 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

CORONAVIRUS Library (20774 compounds)

PLpro Library (6343 compounds)

Histone Deacetylases (HDAC) Targeted Library (9760 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
  • Antiviral
  • Infections
  • Immune system
  • 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 0828-0163 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0828-0163?
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What is the minimum amount of 0828-0163 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0828-0163
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0828-0163
  • 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 0828-0163 available by request