8009-3489 Screening compound: (E)-4-{(1,3-benzodioxol-5-ylmethyl)[1-(4-fluorophenyl)-2,5-dioxotetrahydro-1H-pyrrol-3-yl]amino}-4-oxo-2-butenoic acid

8009-3489 Screening compound: (E)-4-{(1,3-benzodioxol-5-ylmethyl)[1-(4-fluorophenyl)-2,5-dioxotetrahydro-1H-pyrrol-3-yl]amino}-4-oxo-2-butenoic acid
8009-3489 Screening compound: (E)-4-{(1,3-benzodioxol-5-ylmethyl)[1-(4-fluorophenyl)-2,5-dioxotetrahydro-1H-pyrrol-3-yl]amino}-4-oxo-2-butenoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 8009-3489
(E)-4-{(1,3-benzodioxol-5-ylmethyl)[1-(4-fluorophenyl)-2,5-dioxotetrahydro-1H-pyrrol-3-yl]amino}-4-oxo-2-butenoic 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

8009-3489

Molecular Formula

C22H17FN2O7 (C22 H17 FN2 O7)

Compound Name

(E)-4-{(1,3-benzodioxol-5-ylmethyl)[1-(4-fluorophenyl)-2,5-dioxotetrahydro-1H-pyrrol-3-yl]amino}-4-oxo-2-butenoic acid

IUPAC name

(2E)-3-{[(2H-13-benzodioxol-5-yl)methyl][1-(4-fluorophenyl)-25-dioxopyrrolidin-3-yl]carbamoyl}prop-2-enoic acid

SMILES

OC(/C=C/C(N(Cc(cc1)cc2c1OCO2)C(CC(N1c(cc2)ccc2F)=O)C1=O)=O)=O

InChI

InChI=1S/C22H17FN2O7/c23-14-2-4-15(5-3-14)25-20(27)10-16(22(25)30)24(19(26)7-8-21(28)29)11-13-1-6-17-18(9-13)32-12-31-17/h1-9,16H,10-12H2,(H,28,29)/t16-/m1/s1

InChI Key

IDMQRVXGXLPBMG-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD01571668

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

440.38

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.131

Distribution Coefficient, logD

-2.713

Water Solubility, LogSw

-2.03

Polar Surface Area

89.130

Acid Dissociation Constant (pKa)

3.56

Base Dissociation Constant (pKb)

-3.37

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

18.18

8009-3489 in Drug Discovery

Included in Screening Libraries

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

KRAS-Targeted Library (16000 compounds)

Lipid Metabolism Library (9174 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Cardiovascular
  • Metabolic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 8009-3489 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8009-3489?
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What is the minimum amount of 8009-3489 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8009-3489
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8009-3489
  • 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 8009-3489 available by request