F579-4622 Screening compound: 1-[10-chloro-3-(methylsulfanyl)-6-(4-propoxyphenyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-propanone

F579-4622 Screening compound: 1-[10-chloro-3-(methylsulfanyl)-6-(4-propoxyphenyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-propanone
F579-4622 Screening compound: 1-[10-chloro-3-(methylsulfanyl)-6-(4-propoxyphenyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-propanone alternative view

Chemical Structure Depiction of ChemDiv screening compound F579-4622
1-[10-chloro-3-(methylsulfanyl)-6-(4-propoxyphenyl)[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

F579-4622

Molecular Formula

C23H23ClN4O3S (C23 H23 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-propanone

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]propan-1-one

SMILES

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

InChI

InChI=1S/C23H23ClN4O3S/c1-4-12-30-16-9-6-14(7-10-16)22-28(19(29)5-2)18-11-8-15(24)13-17(18)20-21(31-22)25-23(32-3)27-26-20/h6-11,13,22H,4-5,12H2,1-3H3/t22-/m1/s1

InChI Key

LTHBEKLVPONPMU-JOCHJYFZSA-N

MDL Number (MFCD)

MFCD14960033

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

470.98

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.470

Distribution Coefficient, logD

5.470

Water Solubility, LogSw

-5.99

Polar Surface Area

61.062

Acid Dissociation Constant (pKa)

20.54

Base Dissociation Constant (pKb)

-0.97

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.40

F579-4622 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 F579-4622 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound F579-4622?
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What is the minimum amount of F579-4622 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for F579-4622
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for F579-4622
  • 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 F579-4622 available by request