4896-5260 Screening compound: 1-[6-(6-chloro-1,3-benzodioxol-5-yl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-butanone

4896-5260 Screening compound: 1-[6-(6-chloro-1,3-benzodioxol-5-yl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-butanone
4896-5260 Screening compound: 1-[6-(6-chloro-1,3-benzodioxol-5-yl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-butanone alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-5260
1-[6-(6-chloro-1,3-benzodioxol-5-yl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-butanone

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

4896-5260

Molecular Formula

C22H19ClN4O4S (C22 H19 ClN4 O4 S)

Compound Name

1-[6-(6-chloro-1,3-benzodioxol-5-yl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-butanone

IUPAC name

1-[9-(6-chloro-2H-13-benzodioxol-5-yl)-5-(methylsulfanyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaen-10-yl]butan-1-one

SMILES

CCCC(N(C(c(cc1OCOc1c1)c1Cl)Oc1n2)c(cccc3)c3-c1nnc2SC)=O

InChI

InChI=1S/C22H19ClN4O4S/c1-3-6-18(28)27-15-8-5-4-7-12(15)19-20(24-22(32-2)26-25-19)31-21(27)13-9-16-17(10-14(13)23)30-11-29-16/h4-5,7-10,21H,3,6,11H2,1-2H3/t21-/m0/s1

InChI Key

TXQHHHLMXXNIGD-NRFANRHFSA-N

MDL Number (MFCD)

MFCD03080466

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

470.94

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

4.731

Distribution Coefficient, logD

4.731

Water Solubility, LogSw

-4.89

Polar Surface Area

70.759

Acid Dissociation Constant (pKa)

20.93

Base Dissociation Constant (pKb)

-0.97

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.30

4896-5260 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 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 4896-5260 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-5260?
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What is the minimum amount of 4896-5260 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-5260
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-5260
  • 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 4896-5260 available by request