F579-0821 Screening compound: 1-[6-(3-chlorophenyl)-3-(isobutylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone

F579-0821 Screening compound: 1-[6-(3-chlorophenyl)-3-(isobutylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone
F579-0821 Screening compound: 1-[6-(3-chlorophenyl)-3-(isobutylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound F579-0821
1-[6-(3-chlorophenyl)-3-(isobutylsulfanyl)[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

F579-0821

Molecular Formula

C22H21ClN4O2S (C22 H21 ClN4 O2 S)

Compound Name

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

IUPAC name

1-[9-(3-chlorophenyl)-5-[(2-methylpropyl)sulfanyl]-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(c2cccc(Cl)c2)O2)C(C)=O)c2n1

InChI

InChI=1S/C22H21ClN4O2S/c1-13(2)12-30-22-24-20-19(25-26-22)17-9-4-5-10-18(17)27(14(3)28)21(29-20)15-7-6-8-16(23)11-15/h4-11,13,21H,12H2,1-3H3/t21-/m0/s1

InChI Key

VSOGRBNQEBJZPE-NRFANRHFSA-N

MDL Number (MFCD)

MFCD14959723

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

440.95

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.955

Distribution Coefficient, logD

4.955

Water Solubility, LogSw

-4.91

Polar Surface Area

54.639

Acid Dissociation Constant (pKa)

19.96

Base Dissociation Constant (pKb)

-2.09

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.30

F579-0821 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 F579-0821 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound F579-0821?
Check Price and Availability of F579-0821, 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 F579-0821 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for F579-0821
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for F579-0821
  • 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 F579-0821 available by request