8009-4853 Screening compound: (2E)-3-{[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl][(4-methoxyphenyl)methyl]carbamoyl}prop-2-enoic acid

8009-4853 Screening compound: (2E)-3-{[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl][(4-methoxyphenyl)methyl]carbamoyl}prop-2-enoic acid
8009-4853 Screening compound: (2E)-3-{[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl][(4-methoxyphenyl)methyl]carbamoyl}prop-2-enoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 8009-4853
(2E)-3-{[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl][(4-methoxyphenyl)methyl]carbamoyl}prop-2-enoic 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

8009-4853

Molecular Formula

C22H19FN2O6 (C22 H19 FN2 O6)

Compound Name

(2E)-3-{[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl][(4-methoxyphenyl)methyl]carbamoyl}prop-2-enoic acid

IUPAC name

(2E)-3-{[1-(4-fluorophenyl)-25-dioxopyrrolidin-3-yl][(4-methoxyphenyl)methyl]carbamoyl}prop-2-enoic acid

SMILES

COc1ccc(CN(C(CC(N2c(cc3)ccc3F)=O)C2=O)C(/C=C/C(O)=O)=O)cc1

InChI

InChI=1S/C22H19FN2O6/c1-31-17-8-2-14(3-9-17)13-24(19(26)10-11-21(28)29)18-12-20(27)25(22(18)30)16-6-4-15(23)5-7-16/h2-11,18H,12-13H2,1H3,(H,28,29)/t18-/m1/s1

InChI Key

UBQVOOMFHXNJRI-GOSISDBHSA-N

MDL Number (MFCD)

MFCD01625819

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

426.4

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.242

Distribution Coefficient, logD

-2.602

Water Solubility, LogSw

-1.96

Polar Surface Area

79.558

Acid Dissociation Constant (pKa)

3.56

Base Dissociation Constant (pKb)

-4.82

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

18.20

8009-4853 in Drug Discovery

Included in Screening Libraries

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 8009-4853 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8009-4853?
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What is the minimum amount of 8009-4853 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8009-4853
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8009-4853
  • 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 8009-4853 available by request