F579-0842 Screening compound: N~1~-{4-[7-acetyl-3-(isobutylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl}acetamide

F579-0842 Screening compound: N~1~-{4-[7-acetyl-3-(isobutylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl}acetamide
F579-0842 Screening compound: N~1~-{4-[7-acetyl-3-(isobutylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound F579-0842
N~1~-{4-[7-acetyl-3-(isobutylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl}acetamide

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

F579-0842

Molecular Formula

C24H25N5O3S (C24 H25 N5 O3 S)

Compound Name

N~1~-{4-[7-acetyl-3-(isobutylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl}acetamide

IUPAC name

N-(4-{10-acetyl-5-[(2-methylpropyl)sulfanyl]-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(15)2(7)351113-hexaen-9-yl}phenyl)acetamide

SMILES

CC(C)CSc1nnc(-c(cccc2)c2N(C(c(cc2)ccc2NC(C)=O)O2)C(C)=O)c2n1

InChI

InChI=1S/C24H25N5O3S/c1-14(2)13-33-24-26-22-21(27-28-24)19-7-5-6-8-20(19)29(16(4)31)23(32-22)17-9-11-18(12-10-17)25-15(3)30/h5-12,14,23H,13H2,1-4H3,(H,25,30)/t23-/m0/s1

InChI Key

SRLVLUAGQKACPC-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD14959733

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

463.56

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.583

Distribution Coefficient, logD

3.583

Water Solubility, LogSw

-3.91

Polar Surface Area

77.901

Acid Dissociation Constant (pKa)

12.85

Base Dissociation Constant (pKb)

1.32

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

29.20

F579-0842 in Drug Discovery

Included in Screening Libraries

Antifungal Library (16415 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 F579-0842 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound F579-0842?
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What is the minimum amount of F579-0842 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for F579-0842
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for F579-0842
  • 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 F579-0842 available by request