8012-9496 Screening compound: 2-{4-[3-acetyl-2-(2,4-dichlorophenyl)-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]phenoxy}acetic acid

8012-9496 Screening compound: 2-{4-[3-acetyl-2-(2,4-dichlorophenyl)-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]phenoxy}acetic acid
8012-9496 Screening compound: 2-{4-[3-acetyl-2-(2,4-dichlorophenyl)-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]phenoxy}acetic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-9496
2-{4-[3-acetyl-2-(2,4-dichlorophenyl)-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]phenoxy}acetic 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

8012-9496

Molecular Formula

C20H15Cl2NO6 (C20 H15 Cl2 NO6)

Compound Name

2-{4-[3-acetyl-2-(2,4-dichlorophenyl)-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]phenoxy}acetic acid

IUPAC name

2-{4-[3-acetyl-2-(24-dichlorophenyl)-4-hydroxy-5-oxo-25-dihydro-1H-pyrrol-1-yl]phenoxy}acetic acid

SMILES

CC(C(C(c(ccc(Cl)c1)c1Cl)N(C1=O)c(cc2)ccc2OCC(O)=O)=C1O)=O

InChI

InChI=1S/C20H15Cl2NO6/c1-10(24)17-18(14-7-2-11(21)8-15(14)22)23(20(28)19(17)27)12-3-5-13(6-4-12)29-9-16(25)26/h2-8,18,27H,9H2,1H3,(H,25,26)/t18-/m1/s1

InChI Key

BKGMWZQAVANGDC-GOSISDBHSA-N

MDL Number (MFCD)

MFCD03308097

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

436.25

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.072

Distribution Coefficient, logD

-1.165

Water Solubility, LogSw

-3.04

Polar Surface Area

80.458

Acid Dissociation Constant (pKa)

3.16

Base Dissociation Constant (pKb)

-3.41

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

15.00

8012-9496 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

BRD4 Targeted Library (4534 compounds)

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cancer
  • Hemic and lymphatic
  • Cardiovascular
  • Metabolic
  • Cancer
Targets:
  • Others
Mechanism of action:
  • PPI modulators
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8012-9496 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-9496?
Check Price and Availability of 8012-9496, 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 8012-9496 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-9496
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-9496
  • 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 8012-9496 available by request