F579-4737 Screening compound: 1-[10-chloro-3-(methylsulfanyl)-6-(4-propoxyphenyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone

F579-4737 Screening compound: 1-[10-chloro-3-(methylsulfanyl)-6-(4-propoxyphenyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone
F579-4737 Screening compound: 1-[10-chloro-3-(methylsulfanyl)-6-(4-propoxyphenyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound F579-4737
1-[10-chloro-3-(methylsulfanyl)-6-(4-propoxyphenyl)[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

F579-4737

Molecular Formula

C22H21ClN4O3S (C22 H21 ClN4 O3 S)

Compound Name

1-[10-chloro-3-(methylsulfanyl)-6-(4-propoxyphenyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone

IUPAC name

1-[14-chloro-5-(methylsulfanyl)-9-(4-propoxyphenyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(15)2(7)351113-hexaen-10-yl]ethan-1-one

SMILES

CCCOc1ccc(C2Oc3nc(SC)nnc3-c(cc(cc3)Cl)c3N2C(C)=O)cc1

InChI

InChI=1S/C22H21ClN4O3S/c1-4-11-29-16-8-5-14(6-9-16)21-27(13(2)28)18-10-7-15(23)12-17(18)19-20(30-21)24-22(31-3)26-25-19/h5-10,12,21H,4,11H2,1-3H3/t21-/m1/s1

InChI Key

QCZBVTCAIIWGAF-OAQYLSRUSA-N

MDL Number (MFCD)

MFCD14960064

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

456.95

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.913

Distribution Coefficient, logD

4.913

Water Solubility, LogSw

-4.97

Polar Surface Area

62.057

Acid Dissociation Constant (pKa)

19.96

Base Dissociation Constant (pKb)

-0.97

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.30

F579-4737 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 F579-4737 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound F579-4737?
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What is the minimum amount of F579-4737 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for F579-4737
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for F579-4737
  • 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 F579-4737 available by request