0054-0228 Screening compound: 4,5-bis(4-heptylbenzamido)-8-(4-heptylbenzoyloxy)-9,10-dioxo-9,10-dihydroanthracen-1-yl 4-heptylbenzoate

0054-0228 Screening compound: 4,5-bis(4-heptylbenzamido)-8-(4-heptylbenzoyloxy)-9,10-dioxo-9,10-dihydroanthracen-1-yl 4-heptylbenzoate
0054-0228 Screening compound: 4,5-bis(4-heptylbenzamido)-8-(4-heptylbenzoyloxy)-9,10-dioxo-9,10-dihydroanthracen-1-yl 4-heptylbenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 0054-0228
4,5-bis(4-heptylbenzamido)-8-(4-heptylbenzoyloxy)-9,10-dioxo-9,10-dihydroanthracen-1-yl 4-heptylbenzoate

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

0054-0228

Molecular Formula

C70H82N2O8 (C70 H82 N2 O8)

Compound Name

4,5-bis(4-heptylbenzamido)-8-(4-heptylbenzoyloxy)-9,10-dioxo-9,10-dihydroanthracen-1-yl 4-heptylbenzoate

IUPAC name

45-bis(4-heptylbenzamido)-8-(4-heptylbenzoyloxy)-910-dioxo-910-dihydroanthracen-1-yl 4-heptylbenzoate

SMILES

CCCCCCCc(cc1)ccc1C(Nc(c(C(c1c2c(OC(c3ccc(CCCCCCC)cc3)=O)ccc1NC(c1ccc(CCCCCCC)cc1)=O)=O)c1C2=O)ccc1OC(c1ccc(CCCCCCC)cc1)=O)=O

InChI

InChI=1S/C70H82N2O8/c1-5-9-13-17-21-25-49-29-37-53(38-30-49)67(75)71-57-45-47-59(79-69(77)55-41-33-51(34-42-55)27-23-19-15-11-7-3)63-61(57)65(73)62-58(72-68(76)54-39-31-50(32-40-54)26-22-18-14-10-6-2)46-48-60(64(62)66(63)74)80-70(78)56-43-35-52(36-44-56)28-24-20-16-12-8-4/h29-48H,5-28H2,1-4H3,(H,71,75)(H,72,76)

InChI Key

HEYDGMHJGUVWIB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00982012

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

1079.43

Hydrogen Bond Acceptors Count

14.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

36.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

20.764

Distribution Coefficient, logD

20.678

Water Solubility, LogSw

-6.11

Polar Surface Area

111.896

Acid Dissociation Constant (pKa)

8.06

Base Dissociation Constant (pKb)

-7.99

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.00

0054-0228 in Drug Discovery

Included in Screening Libraries

3CLpro Library (4801 compounds)

ACE2 Library (3043 compounds)

CORONAVIRUS Library (20774 compounds)

Lipid Metabolism Library (9174 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
  • Cardiovascular
  • Metabolic
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 0054-0228 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0054-0228?
Check Price and Availability of 0054-0228, 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 0054-0228 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0054-0228
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0054-0228
  • 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 0054-0228 available by request