F579-4319 Screening compound: 4-[7-butyryl-3-(isopentylsulfanyl)-10-methyl-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile

F579-4319 Screening compound: 4-[7-butyryl-3-(isopentylsulfanyl)-10-methyl-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile
F579-4319 Screening compound: 4-[7-butyryl-3-(isopentylsulfanyl)-10-methyl-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound F579-4319
4-[7-butyryl-3-(isopentylsulfanyl)-10-methyl-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile

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

F579-4319

Molecular Formula

C27H29N5O2S (C27 H29 N5 O2 S)

Compound Name

4-[7-butyryl-3-(isopentylsulfanyl)-10-methyl-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile

IUPAC name

4-{10-butanoyl-14-methyl-5-[(3-methylbutyl)sulfanyl]-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(15)2(7)351113-hexaen-9-yl}benzonitrile

SMILES

CCCC(N(C(c(cc1)ccc1C#N)Oc1n2)c(ccc(C)c3)c3-c1nnc2SCCC(C)C)=O

InChI

InChI=1S/C27H29N5O2S/c1-5-6-23(33)32-22-12-7-18(4)15-21(22)24-25(29-27(31-30-24)35-14-13-17(2)3)34-26(32)20-10-8-19(16-28)9-11-20/h7-12,15,17,26H,5-6,13-14H2,1-4H3/t26-/m0/s1

InChI Key

IAZOFPARQCMTOM-SANMLTNESA-N

MDL Number (MFCD)

MFCD14959981

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

487.63

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.967

Distribution Coefficient, logD

5.967

Water Solubility, LogSw

-5.43

Polar Surface Area

70.700

Acid Dissociation Constant (pKa)

20.93

Base Dissociation Constant (pKb)

-0.77

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

37.00

F579-4319 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 F579-4319 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound F579-4319?
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What is the minimum amount of F579-4319 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for F579-4319
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for F579-4319
  • 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 F579-4319 available by request