6398-0049 Screening compound: 2-(4-chlorophenyl)-5-[4-(morpholin-4-yl)phenyl]-3-(thiophen-2-yl)-hexahydro-2H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

6398-0049 Screening compound: 2-(4-chlorophenyl)-5-[4-(morpholin-4-yl)phenyl]-3-(thiophen-2-yl)-hexahydro-2H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
6398-0049 Screening compound: 2-(4-chlorophenyl)-5-[4-(morpholin-4-yl)phenyl]-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 6398-0049
2-(4-chlorophenyl)-5-[4-(morpholin-4-yl)phenyl]-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

6398-0049

Molecular Formula

C25H22ClN3O4S (C25 H22 ClN3 O4 S)

Compound Name

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

IUPAC name

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

SMILES

O=C(C(C1c2cccs2)C(C2=O)ON1c(cc1)ccc1Cl)N2c(cc1)ccc1N1CCOCC1

InChI

InChI=1S/C25H22ClN3O4S/c26-16-3-5-19(6-4-16)29-22(20-2-1-15-34-20)21-23(33-29)25(31)28(24(21)30)18-9-7-17(8-10-18)27-11-13-32-14-12-27/h1-10,15,21-23H,11-14H2

InChI Key

KWYHBBKNDPGSTP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03866876

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

495.99

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.226

Distribution Coefficient, logD

3.226

Water Solubility, LogSw

-3.62

Polar Surface Area

56.013

Acid Dissociation Constant (pKa)

13.08

Base Dissociation Constant (pKb)

6.20

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

28.00

6398-0049 in Drug Discovery

Included in Screening Libraries

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

MDM2-p53 interaction inhibitors Library (21687 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 6398-0049 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6398-0049?
Check Price and Availability of 6398-0049, 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 6398-0049 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6398-0049
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6398-0049
  • 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 6398-0049 available by request