4676-0552 Screening compound: 2-(4-chlorophenyl)-3-(thiophen-2-yl)-5-[3-(trifluoromethyl)phenyl]-hexahydro-2H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

4676-0552 Screening compound: 2-(4-chlorophenyl)-3-(thiophen-2-yl)-5-[3-(trifluoromethyl)phenyl]-hexahydro-2H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
4676-0552 Screening compound: 2-(4-chlorophenyl)-3-(thiophen-2-yl)-5-[3-(trifluoromethyl)phenyl]-hexahydro-2H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 4676-0552
2-(4-chlorophenyl)-3-(thiophen-2-yl)-5-[3-(trifluoromethyl)phenyl]-hexahydro-2H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

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

4676-0552

Molecular Formula

C22H14ClF3N2O3S (C22 H14 ClF3 N2 O3 S)

Compound Name

2-(4-chlorophenyl)-3-(thiophen-2-yl)-5-[3-(trifluoromethyl)phenyl]-hexahydro-2H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

IUPAC name

2-(4-chlorophenyl)-3-(thiophen-2-yl)-5-[3-(trifluoromethyl)phenyl]-hexahydro-2H-pyrrolo[34-d][12]oxazole-46-dione

SMILES

O=C(C(C1c2cccs2)C(C2=O)ON1c(cc1)ccc1Cl)N2c1cc(C(F)(F)F)ccc1

InChI

InChI=1S/C22H14ClF3N2O3S/c23-13-6-8-14(9-7-13)28-18(16-5-2-10-32-16)17-19(31-28)21(30)27(20(17)29)15-4-1-3-12(11-15)22(24,25)26/h1-11,17-19H

InChI Key

VDJMILZIOPAUCW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01183978

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

478.88

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.364

Distribution Coefficient, logD

4.364

Water Solubility, LogSw

-4.84

Polar Surface Area

44.652

Acid Dissociation Constant (pKa)

13.08

Base Dissociation Constant (pKb)

-3.69

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

18.20

4676-0552 in Drug Discovery

Included in Screening Libraries

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

MDM2-p53 interaction inhibitors Library (21687 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with 4676-0552 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4676-0552?
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What is the minimum amount of 4676-0552 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4676-0552
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4676-0552
  • 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 4676-0552 available by request