6848-0353 Screening compound: 1-[6-(4-ethoxyphenyl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-propanone

6848-0353 Screening compound: 1-[6-(4-ethoxyphenyl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-propanone
6848-0353 Screening compound: 1-[6-(4-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 6848-0353
1-[6-(4-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

6848-0353

Molecular Formula

C22H22N4O3S (C22 H22 N4 O3 S)

Compound Name

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

IUPAC name

1-[9-(4-ethoxyphenyl)-5-(methylsulfanyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(15)2(7)351113-hexaen-10-yl]propan-1-one

SMILES

CCC(N(C(c(cc1)ccc1OCC)Oc1n2)c(cccc3)c3-c1nnc2SC)=O

InChI

InChI=1S/C22H22N4O3S/c1-4-18(27)26-17-9-7-6-8-16(17)19-20(23-22(30-3)25-24-19)29-21(26)14-10-12-15(13-11-14)28-5-2/h6-13,21H,4-5H2,1-3H3/t21-/m0/s1

InChI Key

MXOPCQPTCQNPQV-NRFANRHFSA-N

MDL Number (MFCD)

MFCD02951944

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

422.51

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

4.112

Distribution Coefficient, logD

4.112

Water Solubility, LogSw

-4.27

Polar Surface Area

60.767

Acid Dissociation Constant (pKa)

20.93

Base Dissociation Constant (pKb)

-0.97

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.30

6848-0353 in Drug Discovery

Included in Screening Libraries

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with 6848-0353 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6848-0353?
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What is the minimum amount of 6848-0353 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6848-0353
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6848-0353
  • 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 6848-0353 available by request