4896-2633 Screening compound: 2-[3-(allylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl butyl ether

4896-2633 Screening compound: 2-[3-(allylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl butyl ether
4896-2633 Screening compound: 2-[3-(allylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl butyl ether alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-2633
2-[3-(allylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl butyl ether

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

4896-2633

Molecular Formula

C23H24N4O2S (C23 H24 N4 O2 S)

Compound Name

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

IUPAC name

9-(2-butoxyphenyl)-5-(prop-2-en-1-ylsulfanyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaene

SMILES

CCCCOc1c(C2Oc3nc(SCC=C)nnc3-c(cccc3)c3N2)cccc1

InChI

InChI=1S/C23H24N4O2S/c1-3-5-14-28-19-13-9-7-11-17(19)21-24-18-12-8-6-10-16(18)20-22(29-21)25-23(27-26-20)30-15-4-2/h4,6-13,21,24H,2-3,5,14-15H2,1H3/t21-/m0/s1

InChI Key

HABPTJFAOQWHCA-NRFANRHFSA-N

MDL Number (MFCD)

MFCD02222481

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

420.54

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

5.950

Distribution Coefficient, logD

5.950

Water Solubility, LogSw

-5.62

Polar Surface Area

59.802

Acid Dissociation Constant (pKa)

18.19

Base Dissociation Constant (pKb)

-1.19

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

26.10

4896-2633 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 4896-2633 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-2633?
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What is the minimum amount of 4896-2633 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-2633
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-2633
  • 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 4896-2633 available by request