C508-0113 Screening compound: (5Z)-1-(4-ethylphenyl)-5-{[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene}-1,3-diazinane-2,4,6-trione

C508-0113 Screening compound: (5Z)-1-(4-ethylphenyl)-5-{[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene}-1,3-diazinane-2,4,6-trione
C508-0113 Screening compound: (5Z)-1-(4-ethylphenyl)-5-{[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene}-1,3-diazinane-2,4,6-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound C508-0113
(5Z)-1-(4-ethylphenyl)-5-{[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene}-1,3-diazinane-2,4,6-trione

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

C508-0113

Molecular Formula

C24H19N3O6 (C24 H19 N3 O6)

Compound Name

(5Z)-1-(4-ethylphenyl)-5-{[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene}-1,3-diazinane-2,4,6-trione

IUPAC name

(5Z)-1-(4-ethylphenyl)-5-{[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene}-13-diazinane-246-trione

SMILES

CCc(cc1)ccc1N(C(/C(/C(N1)=O)=C\c2ccc(-c3c(C)ccc([N+]([O-])=O)c3)o2)=O)C1=O

InChI

InChI=1S/C24H19N3O6/c1-3-15-5-8-16(9-6-15)26-23(29)20(22(28)25-24(26)30)13-18-10-11-21(33-18)19-12-17(27(31)32)7-4-14(19)2/h4-13H,3H2,1-2H3,(H,25,28,30)

InChI Key

ZYIHBJYMAVOXSA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14762686

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

445.43

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.745

Distribution Coefficient, logD

4.433

Water Solubility, LogSw

-4.52

Polar Surface Area

94.342

Acid Dissociation Constant (pKa)

7.38

Base Dissociation Constant (pKb)

-5.84

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.50

C508-0113 in Drug Discovery

Included in Screening Libraries

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

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

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with C508-0113 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C508-0113?
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What is the minimum amount of C508-0113 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C508-0113
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C508-0113
  • 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 C508-0113 available by request