4896-4959 Screening compound: 1-[6-(5-bromo-2-ethoxyphenyl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-propanone

4896-4959 Screening compound: 1-[6-(5-bromo-2-ethoxyphenyl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-propanone
4896-4959 Screening compound: 1-[6-(5-bromo-2-ethoxyphenyl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-propanone alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-4959
1-[6-(5-bromo-2-ethoxyphenyl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-propanone

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

4896-4959

Molecular Formula

C22H21BrN4O3S (C22 H21 BrN4 O3 S)

Compound Name

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

IUPAC name

1-[9-(5-bromo-2-ethoxyphenyl)-5-(methylsulfanyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaen-10-yl]propan-1-one

SMILES

CCC(N(C(c(cc(cc1)Br)c1OCC)Oc1n2)c(cccc3)c3-c1nnc2SC)=O

InChI

InChI=1S/C22H21BrN4O3S/c1-4-18(28)27-16-9-7-6-8-14(16)19-20(24-22(31-3)26-25-19)30-21(27)15-12-13(23)10-11-17(15)29-5-2/h6-12,21H,4-5H2,1-3H3/t21-/m0/s1

InChI Key

FGCHSNZLMGFCIE-NRFANRHFSA-N

MDL Number (MFCD)

MFCD02952040

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

501.4

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.039

Distribution Coefficient, logD

5.039

Water Solubility, LogSw

-4.72

Polar Surface Area

60.854

Acid Dissociation Constant (pKa)

20.54

Base Dissociation Constant (pKb)

-0.97

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.30

4896-4959 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Protein-Protein Interaction Library (218420 compounds)

Selective Target Activity Profiling Library (14702 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 4896-4959 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-4959?
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What is the minimum amount of 4896-4959 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-4959
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-4959
  • 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 4896-4959 available by request