4896-5319 Screening compound: 2-[3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-ethoxyphenyl methyl ether

4896-5319 Screening compound: 2-[3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-ethoxyphenyl methyl ether
4896-5319 Screening compound: 2-[3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-ethoxyphenyl methyl ether alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-5319
2-[3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-ethoxyphenyl 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

4896-5319

Molecular Formula

C23H26N4O3S (C23 H26 N4 O3 S)

Compound Name

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

IUPAC name

5-(butylsulfanyl)-9-(3-ethoxy-2-methoxyphenyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaene

SMILES

CCCCSc1nnc(-c(cccc2)c2NC(c(cccc2OCC)c2OC)O2)c2n1

InChI

InChI=1S/C23H26N4O3S/c1-4-6-14-31-23-25-22-19(26-27-23)15-10-7-8-12-17(15)24-21(30-22)16-11-9-13-18(29-5-2)20(16)28-3/h7-13,21,24H,4-6,14H2,1-3H3/t21-/m0/s1

InChI Key

URQIYHKKFWVGBI-NRFANRHFSA-N

MDL Number (MFCD)

MFCD02376303

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

438.55

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.400

Distribution Coefficient, logD

5.400

Water Solubility, LogSw

-5.46

Polar Surface Area

67.225

Acid Dissociation Constant (pKa)

18.19

Base Dissociation Constant (pKb)

0.34

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

34.80

4896-5319 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 4896-5319 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-5319?
Check Price and Availability of 4896-5319, 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 4896-5319 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-5319
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-5319
  • 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 4896-5319 available by request