4896-3852 Screening compound: 3-[7-acetyl-3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-bromophenyl acetate

4896-3852 Screening compound: 3-[7-acetyl-3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-bromophenyl acetate
4896-3852 Screening compound: 3-[7-acetyl-3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-bromophenyl acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-3852
3-[7-acetyl-3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-bromophenyl 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

4896-3852

Molecular Formula

C24H23BrN4O4S (C24 H23 BrN4 O4 S)

Compound Name

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

IUPAC name

3-[10-acetyl-5-(butylsulfanyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaen-9-yl]-4-bromophenyl acetate

SMILES

CCCCSc1nnc(-c(cccc2)c2N(C(c(cc(cc2)OC(C)=O)c2Br)O2)C(C)=O)c2n1

InChI

InChI=1S/C24H23BrN4O4S/c1-4-5-12-34-24-26-22-21(27-28-24)17-8-6-7-9-20(17)29(14(2)30)23(33-22)18-13-16(32-15(3)31)10-11-19(18)25/h6-11,13,23H,4-5,12H2,1-3H3/t23-/m0/s1

InChI Key

WGGTWRFSMXLXQQ-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD02182592

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

543.44

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.771

Distribution Coefficient, logD

4.771

Water Solubility, LogSw

-4.70

Polar Surface Area

75.390

Acid Dissociation Constant (pKa)

20.35

Base Dissociation Constant (pKb)

-1.45

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

29.20

4896-3852 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 4896-3852 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-3852?
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What is the minimum amount of 4896-3852 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-3852
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-3852
  • 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 4896-3852 available by request