F579-4452 Screening compound: 1-[10-chloro-3-(ethylsulfanyl)-6-(3-pyridyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-propanone

F579-4452 Screening compound: 1-[10-chloro-3-(ethylsulfanyl)-6-(3-pyridyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-propanone
F579-4452 Screening compound: 1-[10-chloro-3-(ethylsulfanyl)-6-(3-pyridyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-propanone alternative view

Chemical Structure Depiction of ChemDiv screening compound F579-4452
1-[10-chloro-3-(ethylsulfanyl)-6-(3-pyridyl)[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

F579-4452

Molecular Formula

C20H18ClN5O2S (C20 H18 ClN5 O2 S)

Compound Name

1-[10-chloro-3-(ethylsulfanyl)-6-(3-pyridyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-propanone

IUPAC name

1-[14-chloro-5-(ethylsulfanyl)-9-(pyridin-3-yl)-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(c1cnccc1)Oc1n2)c(ccc(Cl)c3)c3-c1nnc2SCC)=O

InChI

InChI=1S/C20H18ClN5O2S/c1-3-16(27)26-15-8-7-13(21)10-14(15)17-18(23-20(25-24-17)29-4-2)28-19(26)12-6-5-9-22-11-12/h5-11,19H,3-4H2,1-2H3/t19-/m1/s1

InChI Key

FQEAEMBBXOCMRL-LJQANCHMSA-N

MDL Number (MFCD)

MFCD14960013

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

427.91

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

3.717

Distribution Coefficient, logD

3.716

Water Solubility, LogSw

-4.08

Polar Surface Area

63.162

Acid Dissociation Constant (pKa)

17.68

Base Dissociation Constant (pKb)

4.38

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.00

F579-4452 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Protein-Protein Interaction Library (218420 compounds)

New Agro Library (44492 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
Agro:
  • Agro
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with F579-4452 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound F579-4452?
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What is the minimum amount of F579-4452 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for F579-4452
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for F579-4452
  • 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 F579-4452 available by request