5617-0013 Screening compound: 4-[7-acetyl-3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-5-bromo-2-methoxyphenyl acetate

5617-0013 Screening compound: 4-[7-acetyl-3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-5-bromo-2-methoxyphenyl acetate
5617-0013 Screening compound: 4-[7-acetyl-3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-5-bromo-2-methoxyphenyl acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5617-0013
4-[7-acetyl-3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-5-bromo-2-methoxyphenyl 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

5617-0013

Molecular Formula

C22H19BrN4O5S (C22 H19 BrN4 O5 S)

Compound Name

4-[7-acetyl-3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-5-bromo-2-methoxyphenyl acetate

IUPAC name

4-[10-acetyl-5-(methylsulfanyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(15)2(7)351113-hexaen-9-yl]-5-bromo-2-methoxyphenyl acetate

SMILES

CC(N(C(c(cc(c(OC(C)=O)c1)OC)c1Br)Oc1n2)c(cccc3)c3-c1nnc2SC)=O

InChI

InChI=1S/C22H19BrN4O5S/c1-11(28)27-16-8-6-5-7-13(16)19-20(24-22(33-4)26-25-19)32-21(27)14-9-17(30-3)18(10-15(14)23)31-12(2)29/h5-10,21H,1-4H3/t21-/m0/s1

InChI Key

IOMJRTLHWAPJFR-NRFANRHFSA-N

MDL Number (MFCD)

MFCD02376398

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

531.39

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.290

Distribution Coefficient, logD

3.290

Water Solubility, LogSw

-3.93

Polar Surface Area

83.107

Acid Dissociation Constant (pKa)

20.35

Base Dissociation Constant (pKb)

-0.97

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.70

5617-0013 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with 5617-0013 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5617-0013?
Check Price and Availability of 5617-0013, 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 5617-0013 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5617-0013
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5617-0013
  • 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 5617-0013 available by request