4896-3437 Screening compound: 4-[3-(allylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2,6-dimethoxyphenol

4896-3437 Screening compound: 4-[3-(allylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2,6-dimethoxyphenol
4896-3437 Screening compound: 4-[3-(allylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2,6-dimethoxyphenol alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-3437
4-[3-(allylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2,6-dimethoxyphenol

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

4896-3437

Molecular Formula

C21H20N4O4S (C21 H20 N4 O4 S)

Compound Name

4-[3-(allylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2,6-dimethoxyphenol

IUPAC name

26-dimethoxy-4-[5-(prop-2-en-1-ylsulfanyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaen-9-yl]phenol

SMILES

COc1cc(C2Oc3nc(SCC=C)nnc3-c(cccc3)c3N2)cc(OC)c1O

InChI

InChI=1S/C21H20N4O4S/c1-4-9-30-21-23-20-17(24-25-21)13-7-5-6-8-14(13)22-19(29-20)12-10-15(27-2)18(26)16(11-12)28-3/h4-8,10-11,19,22,26H,1,9H2,2-3H3/t19-/m0/s1

InChI Key

XLJGMBUZQHWIEJ-IBGZPJMESA-N

MDL Number (MFCD)

MFCD01929885

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

424.48

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.291

Distribution Coefficient, logD

3.281

Water Solubility, LogSw

-3.63

Polar Surface Area

83.037

Acid Dissociation Constant (pKa)

9.04

Base Dissociation Constant (pKb)

1.50

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

19.00

4896-3437 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 4896-3437 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-3437?
Check Price and Availability of 4896-3437, 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 4896-3437 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-3437
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-3437
  • 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 4896-3437 available by request