6848-0625 Screening compound: 1-[6-(3,4-dimethoxyphenyl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-propanone

6848-0625 Screening compound: 1-[6-(3,4-dimethoxyphenyl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-propanone
6848-0625 Screening compound: 1-[6-(3,4-dimethoxyphenyl)-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 6848-0625
1-[6-(3,4-dimethoxyphenyl)-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

6848-0625

Molecular Formula

C22H22N4O4S (C22 H22 N4 O4 S)

Compound Name

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

IUPAC name

1-[9-(34-dimethoxyphenyl)-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)cc(OC)c1OC)Oc1n2)c(cccc3)c3-c1nnc2SC)=O

InChI

InChI=1S/C22H22N4O4S/c1-5-18(27)26-15-9-7-6-8-14(15)19-20(23-22(31-4)25-24-19)30-21(26)13-10-11-16(28-2)17(12-13)29-3/h6-12,21H,5H2,1-4H3/t21-/m0/s1

InChI Key

RHPAJSYXPFRIMQ-NRFANRHFSA-N

MDL Number (MFCD)

MFCD07188761

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

438.51

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.376

Distribution Coefficient, logD

3.376

Water Solubility, LogSw

-3.85

Polar Surface Area

68.905

Acid Dissociation Constant (pKa)

20.93

Base Dissociation Constant (pKb)

-0.97

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.30

6848-0625 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

BRD4 Targeted Library (4534 compounds)

Dark Chemical Matter Library (18430 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
  • Pool
  • Mimetics
Therapeutical areas:
  • Cancer
  • Hemic and lymphatic
  • Cardiovascular
  • Metabolic
Targets:
  • Others
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with 6848-0625 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6848-0625?
Check Price and Availability of 6848-0625, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 6848-0625 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6848-0625
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6848-0625
  • 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 6848-0625 available by request