6848-0888 Screening compound: 1-[6-(4-ethylphenyl)-3-(hexylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone

6848-0888 Screening compound: 1-[6-(4-ethylphenyl)-3-(hexylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone
6848-0888 Screening compound: 1-[6-(4-ethylphenyl)-3-(hexylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound 6848-0888
1-[6-(4-ethylphenyl)-3-(hexylsulfanyl)[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

6848-0888

Molecular Formula

C26H30N4O2S (C26 H30 N4 O2 S)

Compound Name

1-[6-(4-ethylphenyl)-3-(hexylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone

IUPAC name

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

SMILES

CCCCCCSc1nnc(-c(cccc2)c2N(C(c2ccc(CC)cc2)O2)C(C)=O)c2n1

InChI

InChI=1S/C26H30N4O2S/c1-4-6-7-10-17-33-26-27-24-23(28-29-26)21-11-8-9-12-22(21)30(18(3)31)25(32-24)20-15-13-19(5-2)14-16-20/h8-9,11-16,25H,4-7,10,17H2,1-3H3/t25-/m0/s1

InChI Key

WQIAFRHSQUVTHU-VWLOTQADSA-N

MDL Number (MFCD)

MFCD13369939

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

462.62

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.712

Distribution Coefficient, logD

6.712

Water Solubility, LogSw

-5.72

Polar Surface Area

54.639

Acid Dissociation Constant (pKa)

20.35

Base Dissociation Constant (pKb)

-1.45

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.50

6848-0888 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 6848-0888 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6848-0888?
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What is the minimum amount of 6848-0888 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6848-0888
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6848-0888
  • 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 6848-0888 available by request