F579-0231 Screening compound: 1-[6-(3-chlorophenyl)-3-(ethylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-butanone

F579-0231 Screening compound: 1-[6-(3-chlorophenyl)-3-(ethylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-butanone
F579-0231 Screening compound: 1-[6-(3-chlorophenyl)-3-(ethylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-butanone alternative view

Chemical Structure Depiction of ChemDiv screening compound F579-0231
1-[6-(3-chlorophenyl)-3-(ethylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-butanone

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

F579-0231

Molecular Formula

C22H21ClN4O2S (C22 H21 ClN4 O2 S)

Compound Name

1-[6-(3-chlorophenyl)-3-(ethylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-butanone

IUPAC name

1-[9-(3-chlorophenyl)-5-(ethylsulfanyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(15)2(7)351113-hexaen-10-yl]butan-1-one

SMILES

CCCC(N(C(c1cccc(Cl)c1)Oc1n2)c(cccc3)c3-c1nnc2SCC)=O

InChI

InChI=1S/C22H21ClN4O2S/c1-3-8-18(28)27-17-12-6-5-11-16(17)19-20(24-22(26-25-19)30-4-2)29-21(27)14-9-7-10-15(23)13-14/h5-7,9-13,21H,3-4,8H2,1-2H3/t21-/m0/s1

InChI Key

LGKPDASMOMRTPE-NRFANRHFSA-N

MDL Number (MFCD)

MFCD14959648

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

440.95

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

5.320

Distribution Coefficient, logD

5.320

Water Solubility, LogSw

-5.73

Polar Surface Area

53.644

Acid Dissociation Constant (pKa)

20.54

Base Dissociation Constant (pKb)

-0.67

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.30

F579-0231 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 F579-0231 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound F579-0231?
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What is the minimum amount of F579-0231 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for F579-0231
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for F579-0231
  • 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 F579-0231 available by request