8004-0226 Screening compound: 1,3-dioxo-N-{3-[(2E)-3-phenylprop-2-enoyl]phenyl}-2-[4-({3-[(2E)-3-phenylprop-2-enoyl]phenyl}carbamoyl)phenyl]-2,3-dihydro-1H-isoindole-5-carboxamide

8004-0226 Screening compound: 1,3-dioxo-N-{3-[(2E)-3-phenylprop-2-enoyl]phenyl}-2-[4-({3-[(2E)-3-phenylprop-2-enoyl]phenyl}carbamoyl)phenyl]-2,3-dihydro-1H-isoindole-5-carboxamide
8004-0226 Screening compound: 1,3-dioxo-N-{3-[(2E)-3-phenylprop-2-enoyl]phenyl}-2-[4-({3-[(2E)-3-phenylprop-2-enoyl]phenyl}carbamoyl)phenyl]-2,3-dihydro-1H-isoindole-5-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8004-0226
1,3-dioxo-N-{3-[(2E)-3-phenylprop-2-enoyl]phenyl}-2-[4-({3-[(2E)-3-phenylprop-2-enoyl]phenyl}carbamoyl)phenyl]-2,3-dihydro-1H-isoindole-5-carboxamide

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

8004-0226

Molecular Formula

C46H31N3O6 (C46 H31 N3 O6)

Compound Name

1,3-dioxo-N-{3-[(2E)-3-phenylprop-2-enoyl]phenyl}-2-[4-({3-[(2E)-3-phenylprop-2-enoyl]phenyl}carbamoyl)phenyl]-2,3-dihydro-1H-isoindole-5-carboxamide

IUPAC name

13-dioxo-N-{3-[(2E)-3-phenylprop-2-enoyl]phenyl}-2-[4-({3-[(2E)-3-phenylprop-2-enoyl]phenyl}carbamoyl)phenyl]-23-dihydro-1H-isoindole-5-carboxamide

SMILES

O=C(/C=C/c1ccccc1)c1cccc(NC(c(cc2)ccc2N(C(c(cc2)c3cc2C(Nc2cc(C(/C=C/c4ccccc4)=O)ccc2)=O)=O)C3=O)=O)c1

InChI

InChI=1S/C46H31N3O6/c50-41(25-17-30-9-3-1-4-10-30)33-13-7-15-36(27-33)47-43(52)32-19-22-38(23-20-32)49-45(54)39-24-21-35(29-40(39)46(49)55)44(53)48-37-16-8-14-34(28-37)42(51)26-18-31-11-5-2-6-12-31/h1-29H,(H,47,52)(H,48,53)

InChI Key

AWFSIXYOCUWHTR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00303899

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

721.77

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

8.515

Distribution Coefficient, logD

8.489

Water Solubility, LogSw

-6.35

Polar Surface Area

101.013

Acid Dissociation Constant (pKa)

8.60

Base Dissociation Constant (pKb)

-4.09

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

0.00

8004-0226 in Drug Discovery

Included in Screening Libraries

Lipid Metabolism Library (9174 compounds)

Regenerative Medicine Focused Library (23016 compounds)

?ysteine Targeted Covalent Library (39471 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:
  • Cardiovascular
  • Metabolic
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
  • 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 8004-0226 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8004-0226?
Check Price and Availability of 8004-0226, 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 8004-0226 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8004-0226
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8004-0226
  • 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 8004-0226 available by request