2050-0800 Screening compound: 3-[3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2,6-dimethoxyphenyl methyl ether

2050-0800 Screening compound: 3-[3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2,6-dimethoxyphenyl methyl ether
2050-0800 Screening compound: 3-[3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2,6-dimethoxyphenyl methyl ether alternative view

Chemical Structure Depiction of ChemDiv screening compound 2050-0800
3-[3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2,6-dimethoxyphenyl 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

2050-0800

Molecular Formula

C23H26N4O4S (C23 H26 N4 O4 S)

Compound Name

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

IUPAC name

5-(butylsulfanyl)-9-(234-trimethoxyphenyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2461214-hexaene

SMILES

CCCCSc1nnc(-c(cccc2)c2NC(c(ccc(OC)c2OC)c2OC)O2)c2n1

InChI

InChI=1S/C23H26N4O4S/c1-5-6-13-32-23-25-22-18(26-27-23)14-9-7-8-10-16(14)24-21(31-22)15-11-12-17(28-2)20(30-4)19(15)29-3/h7-12,21,24H,5-6,13H2,1-4H3/t21-/m0/s1

InChI Key

DQHIMURXEAHQOP-NRFANRHFSA-N

MDL Number (MFCD)

MFCD01470768

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

454.55

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.925

Distribution Coefficient, logD

4.925

Water Solubility, LogSw

-4.70

Polar Surface Area

75.362

Acid Dissociation Constant (pKa)

18.19

Base Dissociation Constant (pKb)

5.74

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

34.80

2050-0800 in Drug Discovery

Included in Screening Libraries

Antimitotic Tubulin Library (17355 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with 2050-0800 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2050-0800?
Check Price and Availability of 2050-0800, 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 2050-0800 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2050-0800
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2050-0800
  • 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 2050-0800 available by request