F579-0116 Screening compound: 1-[3-(butylsulfanyl)-6-(4-ethoxy-3-methoxyphenyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone

F579-0116 Screening compound: 1-[3-(butylsulfanyl)-6-(4-ethoxy-3-methoxyphenyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone
F579-0116 Screening compound: 1-[3-(butylsulfanyl)-6-(4-ethoxy-3-methoxyphenyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound F579-0116
1-[3-(butylsulfanyl)-6-(4-ethoxy-3-methoxyphenyl)[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

F579-0116

Molecular Formula

C25H28N4O4S (C25 H28 N4 O4 S)

Compound Name

1-[3-(butylsulfanyl)-6-(4-ethoxy-3-methoxyphenyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone

IUPAC name

1-[5-(butylsulfanyl)-9-(4-ethoxy-3-methoxyphenyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(15)2(7)351113-hexaen-10-yl]ethan-1-one

SMILES

CCCCSc1nnc(-c(cccc2)c2N(C(c(cc2)cc(OC)c2OCC)O2)C(C)=O)c2n1

InChI

InChI=1S/C25H28N4O4S/c1-5-7-14-34-25-26-23-22(27-28-25)18-10-8-9-11-19(18)29(16(3)30)24(33-23)17-12-13-20(32-6-2)21(15-17)31-4/h8-13,15,24H,5-7,14H2,1-4H3/t24-/m0/s1

InChI Key

CZDRHXJXLDAPPS-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD14959601

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

480.59

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.582

Distribution Coefficient, logD

4.582

Water Solubility, LogSw

-4.57

Polar Surface Area

69.480

Acid Dissociation Constant (pKa)

20.35

Base Dissociation Constant (pKb)

-1.45

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

36.00

F579-0116 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 F579-0116 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound F579-0116?
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What is the minimum amount of F579-0116 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for F579-0116
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for F579-0116
  • 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 F579-0116 available by request