8001-9017 Screening compound: ethyl 4-{5-[(2E)-2-(4-bromophenyl)-2-(hydroxyimino)ethoxy]-5-oxopentanamido}benzoate

8001-9017 Screening compound: ethyl 4-{5-[(2E)-2-(4-bromophenyl)-2-(hydroxyimino)ethoxy]-5-oxopentanamido}benzoate
8001-9017 Screening compound: ethyl 4-{5-[(2E)-2-(4-bromophenyl)-2-(hydroxyimino)ethoxy]-5-oxopentanamido}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8001-9017
ethyl 4-{5-[(2E)-2-(4-bromophenyl)-2-(hydroxyimino)ethoxy]-5-oxopentanamido}benzoate

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

8001-9017

Molecular Formula

C22H23BrN2O6 (C22 H23 BrN2 O6)

Compound Name

ethyl 4-{5-[(2E)-2-(4-bromophenyl)-2-(hydroxyimino)ethoxy]-5-oxopentanamido}benzoate

IUPAC name

ethyl 4-{5-[(2E)-2-(4-bromophenyl)-2-(hydroxyimino)ethoxy]-5-oxopentanamido}benzoate

SMILES

CCOC(c(cc1)ccc1NC(CCCC(OC/C(/c(cc1)ccc1Br)=N/O)=O)=O)=O

InChI

InChI=1S/C22H23BrN2O6/c1-2-30-22(28)16-8-12-18(13-9-16)24-20(26)4-3-5-21(27)31-14-19(25-29)15-6-10-17(23)11-7-15/h6-13,29H,2-5,14H2,1H3,(H,24,26)

InChI Key

KPEHNUBSLKTQBN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00737561

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

491.34

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.024

Distribution Coefficient, logD

4.023

Water Solubility, LogSw

-4.13

Polar Surface Area

93.909

Acid Dissociation Constant (pKa)

10.83

Base Dissociation Constant (pKb)

0.22

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.30

8001-9017 in Drug Discovery

Included in Screening Libraries

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

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

New Agro Library (44492 compounds)

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

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
Agro:
  • Agro
Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 8001-9017 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8001-9017?
Check Price and Availability of 8001-9017, 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 8001-9017 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8001-9017
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8001-9017
  • 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 8001-9017 available by request