4896-4121 Screening compound: 6-(6-chloro-1,3-benzodioxol-5-yl)-3-[(2-chlorobenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

4896-4121 Screening compound: 6-(6-chloro-1,3-benzodioxol-5-yl)-3-[(2-chlorobenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
4896-4121 Screening compound: 6-(6-chloro-1,3-benzodioxol-5-yl)-3-[(2-chlorobenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-4121
6-(6-chloro-1,3-benzodioxol-5-yl)-3-[(2-chlorobenzyl)sulfanyl]-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

4896-4121

Molecular Formula

C24H16Cl2N4O3S (C24 H16 Cl2 N4 O3 S)

Compound Name

6-(6-chloro-1,3-benzodioxol-5-yl)-3-[(2-chlorobenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

IUPAC name

9-(6-chloro-2H-13-benzodioxol-5-yl)-5-{[(2-chlorophenyl)methyl]sulfanyl}-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaene

SMILES

Clc1c(CSc2nnc(-c(cccc3)c3NC(c(cc3OCOc3c3)c3Cl)O3)c3n2)cccc1

InChI

InChI=1S/C24H16Cl2N4O3S/c25-16-7-3-1-5-13(16)11-34-24-28-23-21(29-30-24)14-6-2-4-8-18(14)27-22(33-23)15-9-19-20(10-17(15)26)32-12-31-19/h1-10,22,27H,11-12H2/t22-/m0/s1

InChI Key

AREXJIXNSXCDHH-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD02168376

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

511.39

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

6.155

Distribution Coefficient, logD

6.155

Water Solubility, LogSw

-6.30

Polar Surface Area

69.141

Acid Dissociation Constant (pKa)

18.19

Base Dissociation Constant (pKb)

-0.50

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

12.50

4896-4121 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

KRAS-Targeted Library (16000 compounds)

Protein-Protein Interaction Library (218420 compounds)

Akt-Targeted Library (14764 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases
  • Kinases
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with 4896-4121 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-4121?
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What is the minimum amount of 4896-4121 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-4121
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-4121
  • 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 4896-4121 available by request