5704-0106 Screening compound: 2-[3-(benzylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-methoxyphenyl methyl ether

5704-0106 Screening compound: 2-[3-(benzylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-methoxyphenyl methyl ether
5704-0106 Screening compound: 2-[3-(benzylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-methoxyphenyl methyl ether alternative view

Chemical Structure Depiction of ChemDiv screening compound 5704-0106
2-[3-(benzylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-methoxyphenyl methyl ether

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

5704-0106

Molecular Formula

C25H22N4O3S (C25 H22 N4 O3 S)

Compound Name

2-[3-(benzylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-methoxyphenyl methyl ether

IUPAC name

5-(benzylsulfanyl)-9-(23-dimethoxyphenyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2461214-hexaene

SMILES

COc1cccc(C2Oc3nc(SCc4ccccc4)nnc3-c(cccc3)c3N2)c1OC

InChI

InChI=1S/C25H22N4O3S/c1-30-20-14-8-12-18(22(20)31-2)23-26-19-13-7-6-11-17(19)21-24(32-23)27-25(29-28-21)33-15-16-9-4-3-5-10-16/h3-14,23,26H,15H2,1-2H3/t23-/m0/s1

InChI Key

LXXBZHZIXLJMMW-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD14710743

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

458.54

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.672

Distribution Coefficient, logD

4.672

Water Solubility, LogSw

-4.59

Polar Surface Area

67.373

Acid Dissociation Constant (pKa)

18.19

Base Dissociation Constant (pKb)

0.34

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

16.00

5704-0106 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Protein-Protein Interaction Library (218420 compounds)

Selective Target Activity Profiling Library (14702 compounds)

Akt-Targeted Library (14764 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Recognition Elements PPI Library (24135 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
Mechanism of action:
  • PPI modulators
  • PPI modulators
Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 5704-0106 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5704-0106?
Check Price and Availability of 5704-0106, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 5704-0106 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5704-0106
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5704-0106
  • 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 5704-0106 available by request