F579-0838 Screening compound: 1-[3-(isobutylsulfanyl)-6-[4-(methylsulfanyl)phenyl][1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone

F579-0838 Screening compound: 1-[3-(isobutylsulfanyl)-6-[4-(methylsulfanyl)phenyl][1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone
F579-0838 Screening compound: 1-[3-(isobutylsulfanyl)-6-[4-(methylsulfanyl)phenyl][1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound F579-0838
1-[3-(isobutylsulfanyl)-6-[4-(methylsulfanyl)phenyl][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

F579-0838

Molecular Formula

C23H24N4O2S2 (C23 H24 N4 O2 S2)

Compound Name

1-[3-(isobutylsulfanyl)-6-[4-(methylsulfanyl)phenyl][1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone

IUPAC name

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

SMILES

CC(C)CSc1nnc(-c(cccc2)c2N(C(c(cc2)ccc2SC)O2)C(C)=O)c2n1

InChI

InChI=1S/C23H24N4O2S2/c1-14(2)13-31-23-24-21-20(25-26-23)18-7-5-6-8-19(18)27(15(3)28)22(29-21)16-9-11-17(30-4)12-10-16/h5-12,14,22H,13H2,1-4H3/t22-/m0/s1

InChI Key

NTFIIHAUWURDTA-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD14959730

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

452.6

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.102

Distribution Coefficient, logD

5.102

Water Solubility, LogSw

-4.93

Polar Surface Area

54.639

Acid Dissociation Constant (pKa)

20.35

Base Dissociation Constant (pKb)

-2.09

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.40

F579-0838 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 F579-0838 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound F579-0838?
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What is the minimum amount of F579-0838 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for F579-0838
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for F579-0838
  • 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 F579-0838 available by request