4681-2896 Screening compound: (5E)-5-({1-[2-(2H-1,3-benzodioxol-5-yloxy)ethyl]-1H-indol-3-yl}methylidene)-1-cyclohexyl-1,3-diazinane-2,4,6-trione

4681-2896 Screening compound: (5E)-5-({1-[2-(2H-1,3-benzodioxol-5-yloxy)ethyl]-1H-indol-3-yl}methylidene)-1-cyclohexyl-1,3-diazinane-2,4,6-trione
4681-2896 Screening compound: (5E)-5-({1-[2-(2H-1,3-benzodioxol-5-yloxy)ethyl]-1H-indol-3-yl}methylidene)-1-cyclohexyl-1,3-diazinane-2,4,6-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound 4681-2896
(5E)-5-({1-[2-(2H-1,3-benzodioxol-5-yloxy)ethyl]-1H-indol-3-yl}methylidene)-1-cyclohexyl-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

4681-2896

Molecular Formula

C28H27N3O6 (C28 H27 N3 O6)

Compound Name

(5E)-5-({1-[2-(2H-1,3-benzodioxol-5-yloxy)ethyl]-1H-indol-3-yl}methylidene)-1-cyclohexyl-1,3-diazinane-2,4,6-trione

IUPAC name

(5E)-5-({1-[2-(2H-13-benzodioxol-5-yloxy)ethyl]-1H-indol-3-yl}methylidene)-1-cyclohexyl-13-diazinane-246-trione

SMILES

O=C(/C(/C(N1C2CCCCC2)=O)=C\c2cn(CCOc(cc3)cc4c3OCO4)c3c2cccc3)NC1=O

InChI

InChI=1S/C28H27N3O6/c32-26-22(27(33)31(28(34)29-26)19-6-2-1-3-7-19)14-18-16-30(23-9-5-4-8-21(18)23)12-13-35-20-10-11-24-25(15-20)37-17-36-24/h4-5,8-11,14-16,19H,1-3,6-7,12-13,17H2,(H,29,32,34)

InChI Key

QDCXOCHVNUBAMK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03214408

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

501.54

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.541

Distribution Coefficient, logD

4.467

Water Solubility, LogSw

-4.24

Polar Surface Area

79.468

Acid Dissociation Constant (pKa)

8.13

Base Dissociation Constant (pKb)

-2.14

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

32.10

4681-2896 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 4681-2896 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4681-2896?
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What is the minimum amount of 4681-2896 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4681-2896
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4681-2896
  • 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 4681-2896 available by request