F579-0004 Screening compound: 1-[3-(butylsulfanyl)-6-(2-thienyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-propanone

F579-0004 Screening compound: 1-[3-(butylsulfanyl)-6-(2-thienyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-propanone
F579-0004 Screening compound: 1-[3-(butylsulfanyl)-6-(2-thienyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-propanone alternative view

Chemical Structure Depiction of ChemDiv screening compound F579-0004
1-[3-(butylsulfanyl)-6-(2-thienyl)[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

F579-0004

Molecular Formula

C21H22N4O2S2 (C21 H22 N4 O2 S2)

Compound Name

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

IUPAC name

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

SMILES

CCCCSc1nnc(-c(cccc2)c2N(C(c2cccs2)O2)C(CC)=O)c2n1

InChI

InChI=1S/C21H22N4O2S2/c1-3-5-12-29-21-22-19-18(23-24-21)14-9-6-7-10-15(14)25(17(26)4-2)20(27-19)16-11-8-13-28-16/h6-11,13,20H,3-5,12H2,1-2H3/t20-/m0/s1

InChI Key

NCIDQLRMFGYNCC-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD14959566

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

426.56

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

4.755

Distribution Coefficient, logD

4.755

Water Solubility, LogSw

-4.69

Polar Surface Area

54.662

Acid Dissociation Constant (pKa)

21.51

Base Dissociation Constant (pKb)

-1.45

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

F579-0004 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with F579-0004 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound F579-0004?
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What is the minimum amount of F579-0004 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for F579-0004
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for F579-0004
  • 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 F579-0004 available by request