5704-0359 Screening compound: 3-(benzylsulfanyl)-6-(4,6-dimethyl-3-cyclohexenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

5704-0359 Screening compound: 3-(benzylsulfanyl)-6-(4,6-dimethyl-3-cyclohexenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
5704-0359 Screening compound: 3-(benzylsulfanyl)-6-(4,6-dimethyl-3-cyclohexenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine alternative view

Chemical Structure Depiction of ChemDiv screening compound 5704-0359
3-(benzylsulfanyl)-6-(4,6-dimethyl-3-cyclohexenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

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

5704-0359

Molecular Formula

C25H26N4OS (C25 H26 N4 OS)

Compound Name

3-(benzylsulfanyl)-6-(4,6-dimethyl-3-cyclohexenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

IUPAC name

5-(benzylsulfanyl)-9-(46-dimethylcyclohex-3-en-1-yl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2461214-hexaene

SMILES

CC(CC(C)=CC1)C1C1Oc2nc(SCc3ccccc3)nnc2-c(cccc2)c2N1

InChI

InChI=1S/C25H26N4OS/c1-16-12-13-19(17(2)14-16)23-26-21-11-7-6-10-20(21)22-24(30-23)27-25(29-28-22)31-15-18-8-4-3-5-9-18/h3-12,17,19,23,26H,13-15H2,1-2H3

InChI Key

MNRDRZYDKZQMKN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02378019

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

430.57

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.056

Distribution Coefficient, logD

6.056

Water Solubility, LogSw

-5.63

Polar Surface Area

52.218

Acid Dissociation Constant (pKa)

19.45

Base Dissociation Constant (pKb)

5.66

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

32.00

5704-0359 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 5704-0359 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5704-0359?
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What is the minimum amount of 5704-0359 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5704-0359
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5704-0359
  • 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 5704-0359 available by request