5617-0054 Screening compound: 1-[6-(2-bromo-4,5-dimethoxyphenyl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone

5617-0054 Screening compound: 1-[6-(2-bromo-4,5-dimethoxyphenyl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone
5617-0054 Screening compound: 1-[6-(2-bromo-4,5-dimethoxyphenyl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound 5617-0054
1-[6-(2-bromo-4,5-dimethoxyphenyl)-3-(methylsulfanyl)[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

5617-0054

Molecular Formula

C21H19BrN4O4S (C21 H19 BrN4 O4 S)

Compound Name

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

IUPAC name

1-[9-(2-bromo-45-dimethoxyphenyl)-5-(methylsulfanyl)-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)c1Br)Oc1n2)c(cccc3)c3-c1nnc2SC)=O

InChI

InChI=1S/C21H19BrN4O4S/c1-11(27)26-15-8-6-5-7-12(15)18-19(23-21(31-4)25-24-18)30-20(26)13-9-16(28-2)17(29-3)10-14(13)22/h5-10,20H,1-4H3/t20-/m0/s1

InChI Key

VDPSHYCGGPQVNF-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD02376132

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

503.38

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.226

Distribution Coefficient, logD

3.226

Water Solubility, LogSw

-3.71

Polar Surface Area

69.900

Acid Dissociation Constant (pKa)

20.35

Base Dissociation Constant (pKb)

-0.97

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.80

5617-0054 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Antiparasite Library (23996 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Infections
  • Immune system
  • animal
Targets:
  • Kinases
Agro:
  • Agro
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with 5617-0054 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5617-0054?
Check Price and Availability of 5617-0054, 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 5617-0054 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5617-0054
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5617-0054
  • 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 5617-0054 available by request