4896-5253 Screening compound: 6-[(E)-2-(2-furyl)-1-ethenyl]-3-(hexylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

4896-5253 Screening compound: 6-[(E)-2-(2-furyl)-1-ethenyl]-3-(hexylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
4896-5253 Screening compound: 6-[(E)-2-(2-furyl)-1-ethenyl]-3-(hexylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-5253
6-[(E)-2-(2-furyl)-1-ethenyl]-3-(hexylsulfanyl)-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

4896-5253

Molecular Formula

C22H24N4O2S (C22 H24 N4 O2 S)

Compound Name

6-[(E)-2-(2-furyl)-1-ethenyl]-3-(hexylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

IUPAC name

9-[(1E)-2-(furan-2-yl)ethenyl]-5-(hexylsulfanyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaene

SMILES

CCCCCCSc1nnc(-c(cccc2)c2NC(/C=C/c2ccco2)O2)c2n1

InChI

InChI=1S/C22H24N4O2S/c1-2-3-4-7-15-29-22-24-21-20(25-26-22)17-10-5-6-11-18(17)23-19(28-21)13-12-16-9-8-14-27-16/h5-6,8-14,19,23H,2-4,7,15H2,1H3/t19-/m0/s1

InChI Key

IPOYLCFYDPZNOI-IBGZPJMESA-N

MDL Number (MFCD)

MFCD02377457

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

408.52

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.856

Distribution Coefficient, logD

5.856

Water Solubility, LogSw

-5.50

Polar Surface Area

60.394

Acid Dissociation Constant (pKa)

18.74

Base Dissociation Constant (pKb)

-0.60

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.80

4896-5253 in Drug Discovery

Included in Screening Libraries

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with 4896-5253 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-5253?
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What is the minimum amount of 4896-5253 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-5253
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-5253
  • 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 4896-5253 available by request