2368-0058 Screening compound: ethyl 4-(3-{[(5Z)-1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2,5-diphenyl-1H-pyrrol-1-yl)benzoate

2368-0058 Screening compound: ethyl 4-(3-{[(5Z)-1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2,5-diphenyl-1H-pyrrol-1-yl)benzoate
2368-0058 Screening compound: ethyl 4-(3-{[(5Z)-1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2,5-diphenyl-1H-pyrrol-1-yl)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2368-0058
ethyl 4-(3-{[(5Z)-1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2,5-diphenyl-1H-pyrrol-1-yl)benzoate

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

2368-0058

Molecular Formula

C38H31N3O5 (C38 H31 N3 O5)

Compound Name

ethyl 4-(3-{[(5Z)-1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2,5-diphenyl-1H-pyrrol-1-yl)benzoate

IUPAC name

ethyl 4-(3-{[(5Z)-1-(35-dimethylphenyl)-246-trioxo-13-diazinan-5-ylidene]methyl}-25-diphenyl-1H-pyrrol-1-yl)benzoate

SMILES

CCOC(c(cc1)ccc1-n1c(-c2ccccc2)c(/C=C(/C(NC(N2c3cc(C)cc(C)c3)=O)=O)\C2=O)cc1-c1ccccc1)=O

InChI

InChI=1S/C38H31N3O5/c1-4-46-37(44)28-15-17-30(18-16-28)40-33(26-11-7-5-8-12-26)23-29(34(40)27-13-9-6-10-14-27)22-32-35(42)39-38(45)41(36(32)43)31-20-24(2)19-25(3)21-31/h5-23H,4H2,1-3H3,(H,39,42,45)

InChI Key

RPFRVLHPSTZGPD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01541128

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

609.68

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

7.826

Distribution Coefficient, logD

7.813

Water Solubility, LogSw

-5.71

Polar Surface Area

74.325

Acid Dissociation Constant (pKa)

8.89

Base Dissociation Constant (pKb)

-1.45

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.50

2368-0058 in Drug Discovery

Included in Screening Libraries

Lipid Metabolism Library (9174 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cardiovascular
  • Metabolic
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 2368-0058 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2368-0058?
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What is the minimum amount of 2368-0058 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2368-0058
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2368-0058
  • 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 2368-0058 available by request