F579-4408 Screening compound: 1-[3-(isopentylsulfanyl)-10-methyl-6-(3-methylphenyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone

F579-4408 Screening compound: 1-[3-(isopentylsulfanyl)-10-methyl-6-(3-methylphenyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone
F579-4408 Screening compound: 1-[3-(isopentylsulfanyl)-10-methyl-6-(3-methylphenyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound F579-4408
1-[3-(isopentylsulfanyl)-10-methyl-6-(3-methylphenyl)[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

F579-4408

Molecular Formula

C25H28N4O2S (C25 H28 N4 O2 S)

Compound Name

1-[3-(isopentylsulfanyl)-10-methyl-6-(3-methylphenyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone

IUPAC name

1-{14-methyl-5-[(3-methylbutyl)sulfanyl]-9-(3-methylphenyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(15)2(7)351113-hexaen-10-yl}ethan-1-one

SMILES

CC(C)CCSc1nnc(-c(cc(C)cc2)c2N(C(c2cc(C)ccc2)O2)C(C)=O)c2n1

InChI

InChI=1S/C25H28N4O2S/c1-15(2)11-12-32-25-26-23-22(27-28-25)20-14-17(4)9-10-21(20)29(18(5)30)24(31-23)19-8-6-7-16(3)13-19/h6-10,13-15,24H,11-12H2,1-5H3/t24-/m0/s1

InChI Key

UFVVLLDFJMZBPT-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD14960005

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

448.59

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.660

Distribution Coefficient, logD

5.660

Water Solubility, LogSw

-5.41

Polar Surface Area

54.639

Acid Dissociation Constant (pKa)

20.35

Base Dissociation Constant (pKb)

-0.77

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

36.00

F579-4408 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 F579-4408 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound F579-4408?
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What is the minimum amount of F579-4408 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for F579-4408
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for F579-4408
  • 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 F579-4408 available by request