6753-0018 Screening compound: 6-(2-butoxyphenyl)-3-[(4-methylbenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

6753-0018 Screening compound: 6-(2-butoxyphenyl)-3-[(4-methylbenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
6753-0018 Screening compound: 6-(2-butoxyphenyl)-3-[(4-methylbenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine alternative view

Chemical Structure Depiction of ChemDiv screening compound 6753-0018
6-(2-butoxyphenyl)-3-[(4-methylbenzyl)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

6753-0018

Molecular Formula

C28H28N4O2S (C28 H28 N4 O2 S)

Compound Name

6-(2-butoxyphenyl)-3-[(4-methylbenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

IUPAC name

9-(2-butoxyphenyl)-5-{[(4-methylphenyl)methyl]sulfanyl}-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2461214-hexaene

SMILES

CCCCOc1c(C2Oc3nc(SCc4ccc(C)cc4)nnc3-c(cccc3)c3N2)cccc1

InChI

InChI=1S/C28H28N4O2S/c1-3-4-17-33-24-12-8-6-10-22(24)26-29-23-11-7-5-9-21(23)25-27(34-26)30-28(32-31-25)35-18-20-15-13-19(2)14-16-20/h5-16,26,29H,3-4,17-18H2,1-2H3/t26-/m0/s1

InChI Key

XIYQQXGNNOAEDE-SANMLTNESA-N

MDL Number (MFCD)

MFCD14711993

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

484.62

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

6.920

Distribution Coefficient, logD

6.920

Water Solubility, LogSw

-5.88

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

25.00

6753-0018 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 6753-0018 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6753-0018?
Check Price and Availability of 6753-0018, 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 6753-0018 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6753-0018
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6753-0018
  • 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 6753-0018 available by request