4896-4821 Screening compound: 4-[7-acetyl-3-(allylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-bromo-6-methoxyphenyl acetate

4896-4821 Screening compound: 4-[7-acetyl-3-(allylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-bromo-6-methoxyphenyl acetate
4896-4821 Screening compound: 4-[7-acetyl-3-(allylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-bromo-6-methoxyphenyl acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-4821
4-[7-acetyl-3-(allylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-bromo-6-methoxyphenyl acetate

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

4896-4821

Molecular Formula

C24H21BrN4O5S (C24 H21 BrN4 O5 S)

Compound Name

4-[7-acetyl-3-(allylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-bromo-6-methoxyphenyl acetate

IUPAC name

4-[10-acetyl-5-(prop-2-en-1-ylsulfanyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaen-9-yl]-2-bromo-6-methoxyphenyl acetate

SMILES

CC(N(C(c(cc1OC)cc(Br)c1OC(C)=O)Oc1n2)c(cccc3)c3-c1nnc2SCC=C)=O

InChI

InChI=1S/C24H21BrN4O5S/c1-5-10-35-24-26-22-20(27-28-24)16-8-6-7-9-18(16)29(13(2)30)23(34-22)15-11-17(25)21(33-14(3)31)19(12-15)32-4/h5-9,11-12,23H,1,10H2,2-4H3/t23-/m0/s1

InChI Key

XPJVXHYKLVIERN-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD02952125

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

557.42

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.943

Distribution Coefficient, logD

3.943

Water Solubility, LogSw

-4.11

Polar Surface Area

83.194

Acid Dissociation Constant (pKa)

19.96

Base Dissociation Constant (pKb)

-1.77

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.80

4896-4821 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with 4896-4821 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-4821?
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What is the minimum amount of 4896-4821 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-4821
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-4821
  • 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 4896-4821 available by request