4393-0081 Screening compound: 6-[2-(4-bromophenyl)-4-hydroxy-5-oxo-3-[(2E)-3-phenylprop-2-enoyl]-2,5-dihydro-1H-pyrrol-1-yl]hexanoic acid

4393-0081 Screening compound: 6-[2-(4-bromophenyl)-4-hydroxy-5-oxo-3-[(2E)-3-phenylprop-2-enoyl]-2,5-dihydro-1H-pyrrol-1-yl]hexanoic acid
4393-0081 Screening compound: 6-[2-(4-bromophenyl)-4-hydroxy-5-oxo-3-[(2E)-3-phenylprop-2-enoyl]-2,5-dihydro-1H-pyrrol-1-yl]hexanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 4393-0081
6-[2-(4-bromophenyl)-4-hydroxy-5-oxo-3-[(2E)-3-phenylprop-2-enoyl]-2,5-dihydro-1H-pyrrol-1-yl]hexanoic 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

4393-0081

Molecular Formula

C25H24BrNO5 (C25 H24 BrNO5)

Compound Name

6-[2-(4-bromophenyl)-4-hydroxy-5-oxo-3-[(2E)-3-phenylprop-2-enoyl]-2,5-dihydro-1H-pyrrol-1-yl]hexanoic acid

IUPAC name

6-[2-(4-bromophenyl)-4-hydroxy-5-oxo-3-[(2E)-3-phenylprop-2-enoyl]-25-dihydro-1H-pyrrol-1-yl]hexanoic acid

SMILES

OC(CCCCCN(C(C(C(/C=C/c1ccccc1)=O)=C1O)c(cc2)ccc2Br)C1=O)=O

InChI

InChI=1S/C25H24BrNO5/c26-19-13-11-18(12-14-19)23-22(20(28)15-10-17-7-3-1-4-8-17)24(31)25(32)27(23)16-6-2-5-9-21(29)30/h1,3-4,7-8,10-15,23,31H,2,5-6,9,16H2,(H,29,30)/t23-/m1/s1

InChI Key

LEXVFXFLIYBTEK-HSZRJFAPSA-N

MDL Number (MFCD)

MFCD03017020

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

498.37

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.190

Distribution Coefficient, logD

1.362

Water Solubility, LogSw

-4.09

Polar Surface Area

72.969

Acid Dissociation Constant (pKa)

4.57

Base Dissociation Constant (pKb)

-3.93

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

24.00

4393-0081 in Drug Discovery

Included in Screening Libraries

MCL1 Targeted Library (12200 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 4393-0081 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4393-0081?
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What is the minimum amount of 4393-0081 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4393-0081
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4393-0081
  • 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 4393-0081 available by request