4593-5159 Screening compound: methyl 2-{4,6-dioxo-2,3-diphenyl-hexahydro-2H-pyrrolo[3,4-d][1,2]oxazol-5-yl}-4,5-dimethylthiophene-3-carboxylate

4593-5159 Screening compound: methyl 2-{4,6-dioxo-2,3-diphenyl-hexahydro-2H-pyrrolo[3,4-d][1,2]oxazol-5-yl}-4,5-dimethylthiophene-3-carboxylate
4593-5159 Screening compound: methyl 2-{4,6-dioxo-2,3-diphenyl-hexahydro-2H-pyrrolo[3,4-d][1,2]oxazol-5-yl}-4,5-dimethylthiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4593-5159
methyl 2-{4,6-dioxo-2,3-diphenyl-hexahydro-2H-pyrrolo[3,4-d][1,2]oxazol-5-yl}-4,5-dimethylthiophene-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

4593-5159

Molecular Formula

C25H22N2O5S (C25 H22 N2 O5 S)

Compound Name

methyl 2-{4,6-dioxo-2,3-diphenyl-hexahydro-2H-pyrrolo[3,4-d][1,2]oxazol-5-yl}-4,5-dimethylthiophene-3-carboxylate

IUPAC name

methyl 2-{46-dioxo-23-diphenyl-hexahydro-2H-pyrrolo[34-d][12]oxazol-5-yl}-45-dimethylthiophene-3-carboxylate

SMILES

Cc1c(C)sc(N(C(C2C(c3ccccc3)N(c3ccccc3)OC22)=O)C2=O)c1C(OC)=O

InChI

InChI=1S/C25H22N2O5S/c1-14-15(2)33-24(18(14)25(30)31-3)26-22(28)19-20(16-10-6-4-7-11-16)27(32-21(19)23(26)29)17-12-8-5-9-13-17/h4-13,19-21H,1-3H3

InChI Key

JUJAPQYUNVFBIH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02970671

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

462.53

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.777

Distribution Coefficient, logD

3.777

Water Solubility, LogSw

-4.33

Polar Surface Area

65.876

Acid Dissociation Constant (pKa)

13.59

Base Dissociation Constant (pKb)

-2.73

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

24.00

4593-5159 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 4593-5159 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4593-5159?
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What is the minimum amount of 4593-5159 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4593-5159
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4593-5159
  • 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 4593-5159 available by request