6848-0132 Screening compound: 2-{3-[(4-chlorobenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}phenyl propyl ether

6848-0132 Screening compound: 2-{3-[(4-chlorobenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}phenyl propyl ether
6848-0132 Screening compound: 2-{3-[(4-chlorobenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}phenyl propyl ether alternative view

Chemical Structure Depiction of ChemDiv screening compound 6848-0132
2-{3-[(4-chlorobenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}phenyl propyl 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

6848-0132

Molecular Formula

C26H23ClN4O2S (C26 H23 ClN4 O2 S)

Compound Name

2-{3-[(4-chlorobenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}phenyl propyl ether

IUPAC name

5-{[(4-chlorophenyl)methyl]sulfanyl}-9-(2-propoxyphenyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaene

SMILES

CCCOc1c(C2Oc3nc(SCc(cc4)ccc4Cl)nnc3-c(cccc3)c3N2)cccc1

InChI

InChI=1S/C26H23ClN4O2S/c1-2-15-32-22-10-6-4-8-20(22)24-28-21-9-5-3-7-19(21)23-25(33-24)29-26(31-30-23)34-16-17-11-13-18(27)14-12-17/h3-14,24,28H,2,15-16H2,1H3/t24-/m0/s1

InChI Key

UUNNSPAAQUHZDS-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD14712113

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

491.01

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.619

Distribution Coefficient, logD

6.619

Water Solubility, LogSw

-6.41

Polar Surface Area

59.530

Acid Dissociation Constant (pKa)

18.19

Base Dissociation Constant (pKb)

-0.59

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

19.20

6848-0132 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Protein-Protein Interaction Library (218420 compounds)

New Agro Library (44492 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
Agro:
  • Agro
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with 6848-0132 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6848-0132?
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What is the minimum amount of 6848-0132 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6848-0132
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6848-0132
  • 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 6848-0132 available by request