F579-4585 Screening compound: 1-[10-chloro-6-(2,4-dimethoxyphenyl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-propanone

F579-4585 Screening compound: 1-[10-chloro-6-(2,4-dimethoxyphenyl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-propanone
F579-4585 Screening compound: 1-[10-chloro-6-(2,4-dimethoxyphenyl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-propanone alternative view

Chemical Structure Depiction of ChemDiv screening compound F579-4585
1-[10-chloro-6-(2,4-dimethoxyphenyl)-3-(methylsulfanyl)[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

F579-4585

Molecular Formula

C22H21ClN4O4S (C22 H21 ClN4 O4 S)

Compound Name

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

IUPAC name

1-[14-chloro-9-(24-dimethoxyphenyl)-5-(methylsulfanyl)-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(c(ccc(OC)c1)c1OC)Oc1n2)c(ccc(Cl)c3)c3-c1nnc2SC)=O

InChI

InChI=1S/C22H21ClN4O4S/c1-5-18(28)27-16-9-6-12(23)10-15(16)19-20(24-22(32-4)26-25-19)31-21(27)14-8-7-13(29-2)11-17(14)30-3/h6-11,21H,5H2,1-4H3/t21-/m1/s1

InChI Key

GBXGPESBKGZUAE-OAQYLSRUSA-N

MDL Number (MFCD)

MFCD14960026

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

472.95

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.566

Distribution Coefficient, logD

4.566

Water Solubility, LogSw

-4.78

Polar Surface Area

68.818

Acid Dissociation Constant (pKa)

20.54

Base Dissociation Constant (pKb)

-0.97

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.30

F579-4585 in Drug Discovery

Included in Screening Libraries

Antifungal Library (16415 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with F579-4585 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound F579-4585?
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What is the minimum amount of F579-4585 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for F579-4585
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for F579-4585
  • 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 F579-4585 available by request