4896-3203 Screening compound: 4-[3-(allylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-1,2-benzenediol

4896-3203 Screening compound: 4-[3-(allylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-1,2-benzenediol
4896-3203 Screening compound: 4-[3-(allylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-1,2-benzenediol alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-3203
4-[3-(allylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-1,2-benzenediol

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

4896-3203

Molecular Formula

C19H16N4O3S (C19 H16 N4 O3 S)

Compound Name

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

IUPAC name

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]benzene-12-diol

SMILES

C=CCSc1nnc(-c(cccc2)c2NC(c(cc2)cc(O)c2O)O2)c2n1

InChI

InChI=1S/C19H16N4O3S/c1-2-9-27-19-21-18-16(22-23-19)12-5-3-4-6-13(12)20-17(26-18)11-7-8-14(24)15(25)10-11/h2-8,10,17,20,24-25H,1,9H2/t17-/m0/s1

InChI Key

PZIXHZICNOFPOX-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD01837033

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

380.43

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.211

Distribution Coefficient, logD

3.178

Water Solubility, LogSw

-3.33

Polar Surface Area

85.394

Acid Dissociation Constant (pKa)

8.50

Base Dissociation Constant (pKb)

-0.66

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

10.50

4896-3203 in Drug Discovery

Included in Screening Libraries

Angiogenesis library (14822 compounds)

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with 4896-3203 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-3203?
Check Price and Availability of 4896-3203, 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 4896-3203 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-3203
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-3203
  • 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 4896-3203 available by request