6753-1221 Screening compound: 3-{3-[(4-chlorobenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}phenol

6753-1221 Screening compound: 3-{3-[(4-chlorobenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}phenol
6753-1221 Screening compound: 3-{3-[(4-chlorobenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}phenol alternative view

Chemical Structure Depiction of ChemDiv screening compound 6753-1221
3-{3-[(4-chlorobenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}phenol

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

6753-1221

Molecular Formula

C23H17ClN4O2S (C23 H17 ClN4 O2 S)

Compound Name

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

IUPAC name

3-(5-{[(4-chlorophenyl)methyl]sulfanyl}-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2461214-hexaen-9-yl)phenol

SMILES

Oc1cccc(C2Oc3nc(SCc(cc4)ccc4Cl)nnc3-c(cccc3)c3N2)c1

InChI

InChI=1S/C23H17ClN4O2S/c24-16-10-8-14(9-11-16)13-31-23-26-22-20(27-28-23)18-6-1-2-7-19(18)25-21(30-22)15-4-3-5-17(29)12-15/h1-12,21,25,29H,13H2/t21-/m0/s1

InChI Key

SYHJGLSHMUSVLX-NRFANRHFSA-N

MDL Number (MFCD)

MFCD14712034

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

448.93

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.963

Distribution Coefficient, logD

4.947

Water Solubility, LogSw

-4.65

Polar Surface Area

69.643

Acid Dissociation Constant (pKa)

8.84

Base Dissociation Constant (pKb)

-0.41

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

8.70

6753-1221 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Protein-Protein Interaction Library (218420 compounds)

Carbonic Anhydrase II Library (4939 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 6753-1221 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6753-1221?
Check Price and Availability of 6753-1221, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 6753-1221 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6753-1221
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6753-1221
  • 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 6753-1221 available by request