6188-0076 Screening compound: 4-[3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl propionate

6188-0076 Screening compound: 4-[3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl propionate
6188-0076 Screening compound: 4-[3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl propionate alternative view

Chemical Structure Depiction of ChemDiv screening compound 6188-0076
4-[3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl propionate

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

6188-0076

Molecular Formula

C20H18N4O3S (C20 H18 N4 O3 S)

Compound Name

4-[3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl propionate

IUPAC name

4-[5-(methylsulfanyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaen-9-yl]phenyl propanoate

SMILES

CCC(Oc1ccc(C2Oc3nc(SC)nnc3-c(cccc3)c3N2)cc1)=O

InChI

InChI=1S/C20H18N4O3S/c1-3-16(25)26-13-10-8-12(9-11-13)18-21-15-7-5-4-6-14(15)17-19(27-18)22-20(28-2)24-23-17/h4-11,18,21H,3H2,1-2H3/t18-/m0/s1

InChI Key

LBRWHDUIWFXODD-SFHVURJKSA-N

MDL Number (MFCD)

MFCD03717366

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

394.45

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.794

Distribution Coefficient, logD

3.794

Water Solubility, LogSw

-3.97

Polar Surface Area

72.352

Acid Dissociation Constant (pKa)

18.19

Base Dissociation Constant (pKb)

-0.53

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.00

6188-0076 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

Human Receptors Annotated Library (5376 compounds)

Protein-Protein Interaction Library (218420 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Recognition Elements PPI Library (24135 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with 6188-0076 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6188-0076?
Check Price and Availability of 6188-0076, 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 6188-0076 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6188-0076
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6188-0076
  • 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 6188-0076 available by request