5617-0200 Screening compound: 1-[3-(methylsulfanyl)-6-(2,4,5-trimethoxyphenyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone

5617-0200 Screening compound: 1-[3-(methylsulfanyl)-6-(2,4,5-trimethoxyphenyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone
5617-0200 Screening compound: 1-[3-(methylsulfanyl)-6-(2,4,5-trimethoxyphenyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound 5617-0200
1-[3-(methylsulfanyl)-6-(2,4,5-trimethoxyphenyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone

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

5617-0200

Molecular Formula

C22H22N4O5S (C22 H22 N4 O5 S)

Compound Name

1-[3-(methylsulfanyl)-6-(2,4,5-trimethoxyphenyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone

IUPAC name

1-[5-(methylsulfanyl)-9-(245-trimethoxyphenyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(15)2(7)351113-hexaen-10-yl]ethan-1-one

SMILES

CC(N(C(c(cc(c(OC)c1)OC)c1OC)Oc1n2)c(cccc3)c3-c1nnc2SC)=O

InChI

InChI=1S/C22H22N4O5S/c1-12(27)26-15-9-7-6-8-13(15)19-20(23-22(32-5)25-24-19)31-21(26)14-10-17(29-3)18(30-4)11-16(14)28-2/h6-11,21H,1-5H3/t21-/m0/s1

InChI Key

CXCDTNFEMFAALJ-NRFANRHFSA-N

MDL Number (MFCD)

MFCD02376456

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

454.51

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.608

Distribution Coefficient, logD

2.608

Water Solubility, LogSw

-3.27

Polar Surface Area

77.530

Acid Dissociation Constant (pKa)

20.35

Base Dissociation Constant (pKb)

-0.97

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.30

5617-0200 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

Dark Chemical Matter Library (18430 compounds)

Protein-Protein Interaction Library (218420 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Recognition Elements PPI Library (24135 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Pool
  • Mimetics
Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with 5617-0200 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5617-0200?
Check Price and Availability of 5617-0200, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 5617-0200 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5617-0200
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5617-0200
  • 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 5617-0200 available by request