4676-0728 Screening compound: 5-benzyl-2-(4-chlorophenyl)-3-(thiophen-2-yl)-hexahydro-2H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

4676-0728 Screening compound: 5-benzyl-2-(4-chlorophenyl)-3-(thiophen-2-yl)-hexahydro-2H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
4676-0728 Screening compound: 5-benzyl-2-(4-chlorophenyl)-3-(thiophen-2-yl)-hexahydro-2H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 4676-0728
5-benzyl-2-(4-chlorophenyl)-3-(thiophen-2-yl)-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

4676-0728

Molecular Formula

C22H17ClN2O3S (C22 H17 ClN2 O3 S)

Compound Name

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

IUPAC name

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

SMILES

O=C(C(C1c2cccs2)C2ON1c(cc1)ccc1Cl)N(Cc1ccccc1)C2=O

InChI

InChI=1S/C22H17ClN2O3S/c23-15-8-10-16(11-9-15)25-19(17-7-4-12-29-17)18-20(28-25)22(27)24(21(18)26)13-14-5-2-1-3-6-14/h1-12,18-20H,13H2

InChI Key

SPZWJRWRQLJCIQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01909450

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

424.91

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

3.963

Distribution Coefficient, logD

3.963

Water Solubility, LogSw

-4.62

Polar Surface Area

45.263

Acid Dissociation Constant (pKa)

14.23

Base Dissociation Constant (pKb)

-2.08

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

18.20

4676-0728 in Drug Discovery

Included in Screening Libraries

GPCR Targeted Library (31838 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
  • Cancer
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • PPI modulators

References: we are preparing a list of scientific research reports with 4676-0728 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4676-0728?
Check Price and Availability of 4676-0728, 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 4676-0728 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4676-0728
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4676-0728
  • 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 4676-0728 available by request