5055-4038 Screening compound: methyl 4,5-dimethyl-2-[2-(2-methylphenyl)-4,6-dioxo-3-phenyl-hexahydro-2H-pyrrolo[3,4-d][1,2]oxazol-5-yl]thiophene-3-carboxylate

5055-4038 Screening compound: methyl 4,5-dimethyl-2-[2-(2-methylphenyl)-4,6-dioxo-3-phenyl-hexahydro-2H-pyrrolo[3,4-d][1,2]oxazol-5-yl]thiophene-3-carboxylate
5055-4038 Screening compound: methyl 4,5-dimethyl-2-[2-(2-methylphenyl)-4,6-dioxo-3-phenyl-hexahydro-2H-pyrrolo[3,4-d][1,2]oxazol-5-yl]thiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5055-4038
methyl 4,5-dimethyl-2-[2-(2-methylphenyl)-4,6-dioxo-3-phenyl-hexahydro-2H-pyrrolo[3,4-d][1,2]oxazol-5-yl]thiophene-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

5055-4038

Molecular Formula

C26H24N2O5S (C26 H24 N2 O5 S)

Compound Name

methyl 4,5-dimethyl-2-[2-(2-methylphenyl)-4,6-dioxo-3-phenyl-hexahydro-2H-pyrrolo[3,4-d][1,2]oxazol-5-yl]thiophene-3-carboxylate

IUPAC name

methyl 45-dimethyl-2-[2-(2-methylphenyl)-46-dioxo-3-phenyl-hexahydro-2H-pyrrolo[34-d][12]oxazol-5-yl]thiophene-3-carboxylate

SMILES

Cc1c(C)sc(N(C(C2C(c3ccccc3)N(c3c(C)cccc3)OC22)=O)C2=O)c1C(OC)=O

InChI

InChI=1S/C26H24N2O5S/c1-14-10-8-9-13-18(14)28-21(17-11-6-5-7-12-17)20-22(33-28)24(30)27(23(20)29)25-19(26(31)32-4)15(2)16(3)34-25/h5-13,20-22H,1-4H3

InChI Key

QKMPHTDEXTYPHQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02971263

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

476.55

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

4.258

Distribution Coefficient, logD

4.258

Water Solubility, LogSw

-4.56

Polar Surface Area

65.575

Acid Dissociation Constant (pKa)

13.59

Base Dissociation Constant (pKb)

-2.73

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

26.90

5055-4038 in Drug Discovery

Included in Screening Libraries

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

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 5055-4038 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5055-4038?
Check Price and Availability of 5055-4038, 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 5055-4038 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5055-4038
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5055-4038
  • 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 5055-4038 available by request