K781-5989 Screening compound: 4-[(3-{[(3-bromophenyl)methyl]sulfanyl}-5H-[1,2,4]triazino[5,6-b]indol-8-yl)sulfonyl]morpholine

K781-5989 Screening compound: 4-[(3-{[(3-bromophenyl)methyl]sulfanyl}-5H-[1,2,4]triazino[5,6-b]indol-8-yl)sulfonyl]morpholine
K781-5989 Screening compound: 4-[(3-{[(3-bromophenyl)methyl]sulfanyl}-5H-[1,2,4]triazino[5,6-b]indol-8-yl)sulfonyl]morpholine alternative view

Chemical Structure Depiction of ChemDiv screening compound K781-5989
4-[(3-{[(3-bromophenyl)methyl]sulfanyl}-5H-[1,2,4]triazino[5,6-b]indol-8-yl)sulfonyl]morpholine

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

K781-5989

Molecular Formula

C20H18BrN5O3S2 (C20 H18 BrN5 O3 S2)

Compound Name

4-[(3-{[(3-bromophenyl)methyl]sulfanyl}-5H-[1,2,4]triazino[5,6-b]indol-8-yl)sulfonyl]morpholine

IUPAC name

4-[(3-{[(3-bromophenyl)methyl]sulfanyl}-5H-[124]triazino[56-b]indol-8-yl)sulfonyl]morpholine

SMILES

O=S(c(cc1)cc2c1[nH]c1nc(SCc3cccc(Br)c3)nnc12)(N1CCOCC1)=O

InChI

InChI=1S/C20H18BrN5O3S2/c21-14-3-1-2-13(10-14)12-30-20-23-19-18(24-25-20)16-11-15(4-5-17(16)22-19)31(27,28)26-6-8-29-9-7-26/h1-5,10-11H,6-9,12H2,(H,22,23,25)

InChI Key

NCCMLWHLFVEAEA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15094348

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

520.43

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.242

Distribution Coefficient, logD

3.242

Water Solubility, LogSw

-3.48

Polar Surface Area

81.154

Acid Dissociation Constant (pKa)

17.67

Base Dissociation Constant (pKb)

0.93

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

K781-5989 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Anti-Inflammatory Library (24602 compounds)

Anticancer Library (62698 compounds)

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

DGK Inhibitors Library (10558 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
  • Cancer
  • Cancer
  • Digestive system
  • Hemic and lymphatic
  • Skin
  • Metabolic
  • Immune system
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Kinases
  • Phosphatases

References: we are preparing a list of scientific research reports with K781-5989 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K781-5989?
Check Price and Availability of K781-5989, 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 K781-5989 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K781-5989
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K781-5989
  • 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 K781-5989 available by request