0712-0001 Screening compound: 3-{[(4-bromophenyl)methyl]sulfanyl}-5H-[1,2,4]triazino[5,6-b]indole

0712-0001 Screening compound: 3-{[(4-bromophenyl)methyl]sulfanyl}-5H-[1,2,4]triazino[5,6-b]indole
0712-0001 Screening compound: 3-{[(4-bromophenyl)methyl]sulfanyl}-5H-[1,2,4]triazino[5,6-b]indole alternative view

Chemical Structure Depiction of ChemDiv screening compound 0712-0001
3-{[(4-bromophenyl)methyl]sulfanyl}-5H-[1,2,4]triazino[5,6-b]indole

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

0712-0001

Molecular Formula

C16H11BrN4S (C16 H11 BrN4 S)

Compound Name

3-{[(4-bromophenyl)methyl]sulfanyl}-5H-[1,2,4]triazino[5,6-b]indole

IUPAC name

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

SMILES

Brc1ccc(CSc2nnc(c(cccc3)c3[nH]3)c3n2)cc1

InChI

InChI=1S/C16H11BrN4S/c17-11-7-5-10(6-8-11)9-22-16-19-15-14(20-21-16)12-3-1-2-4-13(12)18-15/h1-8H,9H2,(H,18,19,21)

InChI Key

YYNQORMEBIHFOK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00502027

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

371.26

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.858

Distribution Coefficient, logD

3.858

Water Solubility, LogSw

-4.39

Polar Surface Area

41.535

Acid Dissociation Constant (pKa)

17.67

Base Dissociation Constant (pKb)

0.93

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

6.30

0712-0001 in Drug Discovery

Included in Screening Libraries

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

DGK Inhibitors Library (10558 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 0712-0001 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0712-0001?
Check Price and Availability of 0712-0001, 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 0712-0001 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0712-0001
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0712-0001
  • 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 0712-0001 available by request