4593-5762 Screening compound: 2-[2-(2-methylphenyl)-3-(4-methylphenyl)-4,6-dioxo-hexahydro-2H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

4593-5762 Screening compound: 2-[2-(2-methylphenyl)-3-(4-methylphenyl)-4,6-dioxo-hexahydro-2H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
4593-5762 Screening compound: 2-[2-(2-methylphenyl)-3-(4-methylphenyl)-4,6-dioxo-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 4593-5762
2-[2-(2-methylphenyl)-3-(4-methylphenyl)-4,6-dioxo-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

4593-5762

Molecular Formula

C28H25N3O3S (C28 H25 N3 O3 S)

Compound Name

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

IUPAC name

2-[2-(2-methylphenyl)-3-(4-methylphenyl)-46-dioxo-hexahydro-2H-pyrrolo[34-d][12]oxazol-5-yl]-4567-tetrahydro-1-benzothiophene-3-carbonitrile

SMILES

Cc1ccc(C(C2C(N3c(sc4c5CCCC4)c5C#N)=O)N(c4c(C)cccc4)OC2C3=O)cc1

InChI

InChI=1S/C28H25N3O3S/c1-16-11-13-18(14-12-16)24-23-25(34-31(24)21-9-5-3-7-17(21)2)27(33)30(26(23)32)28-20(15-29)19-8-4-6-10-22(19)35-28/h3,5,7,9,11-14,23-25H,4,6,8,10H2,1-2H3

InChI Key

TWFMEZWEOBBCSZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02971267

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

483.59

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.054

Distribution Coefficient, logD

5.054

Water Solubility, LogSw

-4.88

Polar Surface Area

61.378

Acid Dissociation Constant (pKa)

13.59

Base Dissociation Constant (pKb)

-2.01

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

32.10

4593-5762 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Cancer
Agro:
  • Agro
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with 4593-5762 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4593-5762?
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What is the minimum amount of 4593-5762 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4593-5762
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4593-5762
  • 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 4593-5762 available by request