4896-4209 Screening compound: 10-bromo-6-(2-furyl)-3-(propylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

4896-4209 Screening compound: 10-bromo-6-(2-furyl)-3-(propylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
4896-4209 Screening compound: 10-bromo-6-(2-furyl)-3-(propylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-4209
10-bromo-6-(2-furyl)-3-(propylsulfanyl)-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

4896-4209

Molecular Formula

C17H15BrN4O2S (C17 H15 BrN4 O2 S)

Compound Name

10-bromo-6-(2-furyl)-3-(propylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

IUPAC name

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

SMILES

CCCSc1nnc(-c(cc(cc2)Br)c2NC(c2ccco2)O2)c2n1

InChI

InChI=1S/C17H15BrN4O2S/c1-2-8-25-17-20-16-14(21-22-17)11-9-10(18)5-6-12(11)19-15(24-16)13-4-3-7-23-13/h3-7,9,15,19H,2,8H2,1H3/t15-/m1/s1

InChI Key

FBKDHSMRWRFPIZ-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD02222658

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

419.3

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.468

Distribution Coefficient, logD

4.468

Water Solubility, LogSw

-4.33

Polar Surface Area

60.876

Acid Dissociation Constant (pKa)

17.13

Base Dissociation Constant (pKb)

-0.93

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.50

4896-4209 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 4896-4209 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-4209?
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What is the minimum amount of 4896-4209 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-4209
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-4209
  • 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 4896-4209 available by request