6848-0182 Screening compound: 1-[6-(5-methyl-2-thienyl)-3-(pentylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone

6848-0182 Screening compound: 1-[6-(5-methyl-2-thienyl)-3-(pentylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone
6848-0182 Screening compound: 1-[6-(5-methyl-2-thienyl)-3-(pentylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound 6848-0182
1-[6-(5-methyl-2-thienyl)-3-(pentylsulfanyl)[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

6848-0182

Molecular Formula

C22H24N4O2S2 (C22 H24 N4 O2 S2)

Compound Name

1-[6-(5-methyl-2-thienyl)-3-(pentylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone

IUPAC name

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

SMILES

CCCCCSc1nnc(-c(cccc2)c2N(C(c2ccc(C)s2)O2)C(C)=O)c2n1

InChI

InChI=1S/C22H24N4O2S2/c1-4-5-8-13-29-22-23-20-19(24-25-22)16-9-6-7-10-17(16)26(15(3)27)21(28-20)18-12-11-14(2)30-18/h6-7,9-12,21H,4-5,8,13H2,1-3H3/t21-/m0/s1

InChI Key

PFFQTDSBDVSHHQ-NRFANRHFSA-N

MDL Number (MFCD)

MFCD14712114

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

440.59

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.587

Distribution Coefficient, logD

5.587

Water Solubility, LogSw

-5.36

Polar Surface Area

55.657

Acid Dissociation Constant (pKa)

22.04

Base Dissociation Constant (pKb)

-1.45

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

36.40

6848-0182 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Protein-Protein Interaction Library (218420 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Recognition Elements PPI Library (24135 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with 6848-0182 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6848-0182?
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What is the minimum amount of 6848-0182 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6848-0182
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6848-0182
  • 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 6848-0182 available by request