4593-5763 Screening compound: ethyl 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-carboxylate

4593-5763 Screening compound: ethyl 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-carboxylate
4593-5763 Screening compound: ethyl 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-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4593-5763
ethyl 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-carboxylate

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

4593-5763

Molecular Formula

C30H30N2O5S (C30 H30 N2 O5 S)

Compound Name

ethyl 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-carboxylate

IUPAC name

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

SMILES

CCOC(c1c(N(C(C2C(c3ccc(C)cc3)N(c3c(C)cccc3)OC22)=O)C2=O)sc2c1CCCC2)=O

InChI

InChI=1S/C30H30N2O5S/c1-4-36-30(35)23-20-10-6-8-12-22(20)38-29(23)31-27(33)24-25(19-15-13-17(2)14-16-19)32(37-26(24)28(31)34)21-11-7-5-9-18(21)3/h5,7,9,11,13-16,24-26H,4,6,8,10,12H2,1-3H3

InChI Key

NVSQTSPYGFBEPW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02971268

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

530.64

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.517

Distribution Coefficient, logD

5.517

Water Solubility, LogSw

-5.52

Polar Surface Area

65.076

Acid Dissociation Constant (pKa)

13.59

Base Dissociation Constant (pKb)

-2.01

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

36.70

4593-5763 in Drug Discovery

Included in Screening Libraries

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with 4593-5763 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4593-5763?
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What is the minimum amount of 4593-5763 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4593-5763
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4593-5763
  • 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 4593-5763 available by request