5704-0112 Screening compound: 3-(benzylsulfanyl)-6-(4-ethoxy-3-methoxyphenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

5704-0112 Screening compound: 3-(benzylsulfanyl)-6-(4-ethoxy-3-methoxyphenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
5704-0112 Screening compound: 3-(benzylsulfanyl)-6-(4-ethoxy-3-methoxyphenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine alternative view

Chemical Structure Depiction of ChemDiv screening compound 5704-0112
3-(benzylsulfanyl)-6-(4-ethoxy-3-methoxyphenyl)-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

5704-0112

Molecular Formula

C26H24N4O3S (C26 H24 N4 O3 S)

Compound Name

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

IUPAC name

5-(benzylsulfanyl)-9-(4-ethoxy-3-methoxyphenyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2461214-hexaene

SMILES

CCOc(ccc(C1Oc2nc(SCc3ccccc3)nnc2-c(cccc2)c2N1)c1)c1OC

InChI

InChI=1S/C26H24N4O3S/c1-3-32-21-14-13-18(15-22(21)31-2)24-27-20-12-8-7-11-19(20)23-25(33-24)28-26(30-29-23)34-16-17-9-5-4-6-10-17/h4-15,24,27H,3,16H2,1-2H3/t24-/m0/s1

InChI Key

DTRGRMUYHVBCMD-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD14710744

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

472.57

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.813

Distribution Coefficient, logD

4.813

Water Solubility, LogSw

-4.61

Polar Surface Area

66.867

Acid Dissociation Constant (pKa)

18.19

Base Dissociation Constant (pKb)

5.72

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

19.20

5704-0112 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Protein-Protein Interaction Library (218420 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

References: we are preparing a list of scientific research reports with 5704-0112 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5704-0112?
Check Price and Availability of 5704-0112, 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 5704-0112 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5704-0112
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5704-0112
  • 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 5704-0112 available by request