6848-0469 Screening compound: 1-[6-(5-bromo-2-methoxyphenyl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-propanone

6848-0469 Screening compound: 1-[6-(5-bromo-2-methoxyphenyl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-propanone
6848-0469 Screening compound: 1-[6-(5-bromo-2-methoxyphenyl)-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 6848-0469
1-[6-(5-bromo-2-methoxyphenyl)-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

6848-0469

Molecular Formula

C21H19BrN4O3S (C21 H19 BrN4 O3 S)

Compound Name

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

IUPAC name

1-[9-(5-bromo-2-methoxyphenyl)-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(cc(cc1)Br)c1OC)Oc1n2)c(cccc3)c3-c1nnc2SC)=O

InChI

InChI=1S/C21H19BrN4O3S/c1-4-17(27)26-15-8-6-5-7-13(15)18-19(23-21(30-3)25-24-18)29-20(26)14-11-12(22)9-10-16(14)28-2/h5-11,20H,4H2,1-3H3/t20-/m0/s1

InChI Key

RYXNNVYDCJVKQS-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD13370953

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

487.38

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.628

Distribution Coefficient, logD

4.628

Water Solubility, LogSw

-4.59

Polar Surface Area

61.274

Acid Dissociation Constant (pKa)

20.54

Base Dissociation Constant (pKb)

-0.97

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.80

6848-0469 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 6848-0469 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6848-0469?
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What is the minimum amount of 6848-0469 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6848-0469
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6848-0469
  • 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 6848-0469 available by request