4593-5237 Screening compound: 2-[3-(3-nitrophenyl)-4,6-dioxo-2-phenyl-hexahydro-2H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

4593-5237 Screening compound: 2-[3-(3-nitrophenyl)-4,6-dioxo-2-phenyl-hexahydro-2H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
4593-5237 Screening compound: 2-[3-(3-nitrophenyl)-4,6-dioxo-2-phenyl-hexahydro-2H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 4593-5237
2-[3-(3-nitrophenyl)-4,6-dioxo-2-phenyl-hexahydro-2H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

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

4593-5237

Molecular Formula

C26H20N4O5S (C26 H20 N4 O5 S)

Compound Name

2-[3-(3-nitrophenyl)-4,6-dioxo-2-phenyl-hexahydro-2H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

IUPAC name

2-[3-(3-nitrophenyl)-46-dioxo-2-phenyl-hexahydro-2H-pyrrolo[34-d][12]oxazol-5-yl]-4567-tetrahydro-1-benzothiophene-3-carbonitrile

SMILES

N#Cc1c(N(C(C2C(c3cc([N+]([O-])=O)ccc3)N(c3ccccc3)OC22)=O)C2=O)sc2c1CCCC2

InChI

InChI=1S/C26H20N4O5S/c27-14-19-18-11-4-5-12-20(18)36-26(19)28-24(31)21-22(15-7-6-10-17(13-15)30(33)34)29(35-23(21)25(28)32)16-8-2-1-3-9-16/h1-3,6-10,13,21-23H,4-5,11-12H2

InChI Key

NGCTWBZWYZCEQF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02970747

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

500.53

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.985

Distribution Coefficient, logD

3.985

Water Solubility, LogSw

-4.51

Polar Surface Area

95.061

Acid Dissociation Constant (pKa)

13.59

Base Dissociation Constant (pKb)

-4.28

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

26.90

4593-5237 in Drug Discovery

Included in Screening Libraries

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 4593-5237 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4593-5237?
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What is the minimum amount of 4593-5237 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4593-5237
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4593-5237
  • 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 4593-5237 available by request