4631-0337 Screening compound: 5-({1-[2-(2-chlorophenoxy)ethyl]-1H-indol-3-yl}methylidene)-1,3-diazinane-2,4,6-trione

4631-0337 Screening compound: 5-({1-[2-(2-chlorophenoxy)ethyl]-1H-indol-3-yl}methylidene)-1,3-diazinane-2,4,6-trione
4631-0337 Screening compound: 5-({1-[2-(2-chlorophenoxy)ethyl]-1H-indol-3-yl}methylidene)-1,3-diazinane-2,4,6-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound 4631-0337
5-({1-[2-(2-chlorophenoxy)ethyl]-1H-indol-3-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

4631-0337

Molecular Formula

C21H16ClN3O4 (C21 H16 ClN3 O4)

Compound Name

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

IUPAC name

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

SMILES

O=C(C(C(N1)=O)=Cc2cn(CCOc(cccc3)c3Cl)c3c2cccc3)NC1=O

InChI

InChI=1S/C21H16ClN3O4/c22-16-6-2-4-8-18(16)29-10-9-25-12-13(14-5-1-3-7-17(14)25)11-15-19(26)23-21(28)24-20(15)27/h1-8,11-12H,9-10H2,(H2,23,24,26,27,28)

InChI Key

VTSNIEXMYZEDQN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02232194

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

409.83

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.931

Distribution Coefficient, logD

2.296

Water Solubility, LogSw

-3.48

Polar Surface Area

71.858

Acid Dissociation Constant (pKa)

6.88

Base Dissociation Constant (pKb)

-2.69

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.50

4631-0337 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 4631-0337 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4631-0337?
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What is the minimum amount of 4631-0337 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4631-0337
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4631-0337
  • 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 4631-0337 available by request