8016-6805 Screening compound: 2-bromo-4-[(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)methyl]phenyl methyl ether

8016-6805 Screening compound: 2-bromo-4-[(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)methyl]phenyl methyl ether
8016-6805 Screening compound: 2-bromo-4-[(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)methyl]phenyl methyl ether alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-6805
2-bromo-4-[(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)methyl]phenyl methyl 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

8016-6805

Molecular Formula

C17H13BrN4OS (C17 H13 BrN4 OS)

Compound Name

2-bromo-4-[(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)methyl]phenyl methyl ether

IUPAC name

3-{[(3-bromo-4-methoxyphenyl)methyl]sulfanyl}-5H-[124]triazino[56-b]indole

SMILES

COc(ccc(CSc1nnc(c(cccc2)c2[nH]2)c2n1)c1)c1Br

InChI

InChI=1S/C17H13BrN4OS/c1-23-14-7-6-10(8-12(14)18)9-24-17-20-16-15(21-22-17)11-4-2-3-5-13(11)19-16/h2-8H,9H2,1H3,(H,19,20,22)

InChI Key

PFGGTYISKPDJFZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05858292

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

401.29

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.787

Distribution Coefficient, logD

3.787

Water Solubility, LogSw

-4.24

Polar Surface Area

49.165

Acid Dissociation Constant (pKa)

17.67

Base Dissociation Constant (pKb)

0.93

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.76

8016-6805 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

DGK Inhibitors Library (10558 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
  • Cancer
  • Digestive system
  • Hemic and lymphatic
  • Skin
  • Metabolic
  • Immune system
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 8016-6805 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-6805?
Check Price and Availability of 8016-6805, 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 8016-6805 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-6805
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-6805
  • 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 8016-6805 available by request