2683-0117 Screening compound: (1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl 2-{[5-(prop-2-en-1-yl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl}acetate

2683-0117 Screening compound: (1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl 2-{[5-(prop-2-en-1-yl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl}acetate
2683-0117 Screening compound: (1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl 2-{[5-(prop-2-en-1-yl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2683-0117
(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl 2-{[5-(prop-2-en-1-yl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl}acetate

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

2683-0117

Molecular Formula

C23H17N5O4S (C23 H17 N5 O4 S)

Compound Name

(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl 2-{[5-(prop-2-en-1-yl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl}acetate

IUPAC name

(13-dioxo-23-dihydro-1H-isoindol-2-yl)methyl 2-{[5-(prop-2-en-1-yl)-5H-[124]triazino[56-b]indol-3-yl]sulfanyl}acetate

SMILES

C=CCn1c2nc(SCC(OCN(C(c3c4cccc3)=O)C4=O)=O)nnc2c2c1cccc2

InChI

InChI=1S/C23H17N5O4S/c1-2-11-27-17-10-6-5-9-16(17)19-20(27)24-23(26-25-19)33-12-18(29)32-13-28-21(30)14-7-3-4-8-15(14)22(28)31/h2-10H,1,11-13H2

InChI Key

ZMXWDSUZRJFYEZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01304674

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

459.49

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.418

Distribution Coefficient, logD

3.418

Water Solubility, LogSw

-3.77

Polar Surface Area

83.491

Acid Dissociation Constant (pKa)

16.42

Base Dissociation Constant (pKb)

1.34

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.00

2683-0117 in Drug Discovery

Included in Screening Libraries

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

DGK Inhibitors Library (10558 compounds)

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Hemic and lymphatic
  • Skin
  • Metabolic
  • Immune system
Targets:
  • Kinases
Structure:
  • Pool

References: we are preparing a list of scientific research reports with 2683-0117 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2683-0117?
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What is the minimum amount of 2683-0117 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2683-0117
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2683-0117
  • 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 2683-0117 available by request