4896-3982 Screening compound: 2-chlorobenzyl [6-(2-pyridyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-3-yl] sulfide

4896-3982 Screening compound: 2-chlorobenzyl [6-(2-pyridyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-3-yl] sulfide
4896-3982 Screening compound: 2-chlorobenzyl [6-(2-pyridyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-3-yl] sulfide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-3982
2-chlorobenzyl [6-(2-pyridyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-3-yl] sulfide

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

4896-3982

Molecular Formula

C22H16ClN5OS (C22 H16 ClN5 OS)

Compound Name

2-chlorobenzyl [6-(2-pyridyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-3-yl] sulfide

IUPAC name

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

SMILES

Clc1c(CSc2nnc(-c(cccc3)c3NC(c3ncccc3)O3)c3n2)cccc1

InChI

InChI=1S/C22H16ClN5OS/c23-16-9-3-1-7-14(16)13-30-22-26-21-19(27-28-22)15-8-2-4-10-17(15)25-20(29-21)18-11-5-6-12-24-18/h1-12,20,25H,13H2/t20-/m0/s1

InChI Key

UVWINARYGHSNOO-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD02071202

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

433.92

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

4.505

Distribution Coefficient, logD

4.505

Water Solubility, LogSw

-4.61

Polar Surface Area

61.074

Acid Dissociation Constant (pKa)

18.91

Base Dissociation Constant (pKb)

1.71

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

9.10

4896-3982 in Drug Discovery

Included in Screening Libraries

Protein-Protein Interaction Library (218420 compounds)

Akt-Targeted Library (14764 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 4896-3982 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-3982?
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What is the minimum amount of 4896-3982 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-3982
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-3982
  • 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 4896-3982 available by request