2050-0813 Screening compound: 6-(2-butoxyphenyl)-3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

2050-0813 Screening compound: 6-(2-butoxyphenyl)-3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
2050-0813 Screening compound: 6-(2-butoxyphenyl)-3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine alternative view

Chemical Structure Depiction of ChemDiv screening compound 2050-0813
6-(2-butoxyphenyl)-3-(butylsulfanyl)-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

2050-0813

Molecular Formula

C24H28N4O2S (C24 H28 N4 O2 S)

Compound Name

6-(2-butoxyphenyl)-3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

IUPAC name

9-(2-butoxyphenyl)-5-(butylsulfanyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2461214-hexaene

SMILES

CCCCOc1c(C2Oc3nc(SCCCC)nnc3-c(cccc3)c3N2)cccc1

InChI

InChI=1S/C24H28N4O2S/c1-3-5-15-29-20-14-10-8-12-18(20)22-25-19-13-9-7-11-17(19)21-23(30-22)26-24(28-27-21)31-16-6-4-2/h7-14,22,25H,3-6,15-16H2,1-2H3/t22-/m0/s1

InChI Key

REKHXDTZRUUZTD-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD01470758

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

436.58

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.708

Distribution Coefficient, logD

6.708

Water Solubility, LogSw

-5.91

Polar Surface Area

59.802

Acid Dissociation Constant (pKa)

18.19

Base Dissociation Constant (pKb)

-1.00

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

37.50

2050-0813 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 2050-0813 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2050-0813?
Check Price and Availability of 2050-0813, 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 2050-0813 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2050-0813
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2050-0813
  • 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 2050-0813 available by request