5025-0006 Screening compound: ethyl 2-{5-[2-({5-propyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)acetamido]-1,3,4-thiadiazol-2-yl}acetate

5025-0006 Screening compound: ethyl 2-{5-[2-({5-propyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)acetamido]-1,3,4-thiadiazol-2-yl}acetate
5025-0006 Screening compound: ethyl 2-{5-[2-({5-propyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)acetamido]-1,3,4-thiadiazol-2-yl}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5025-0006
ethyl 2-{5-[2-({5-propyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)acetamido]-1,3,4-thiadiazol-2-yl}acetate

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

5025-0006

Molecular Formula

C20H21N7O3S2 (C20 H21 N7 O3 S2)

Compound Name

ethyl 2-{5-[2-({5-propyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)acetamido]-1,3,4-thiadiazol-2-yl}acetate

IUPAC name

ethyl 2-{5-[2-({5-propyl-5H-[124]triazino[56-b]indol-3-yl}sulfanyl)acetamido]-134-thiadiazol-2-yl}acetate

SMILES

CCCn1c2nc(SCC(Nc3nnc(CC(OCC)=O)s3)=O)nnc2c2c1cccc2

InChI

InChI=1S/C20H21N7O3S2/c1-3-9-27-13-8-6-5-7-12(13)17-18(27)22-19(25-24-17)31-11-14(28)21-20-26-23-15(32-20)10-16(29)30-4-2/h5-8H,3-4,9-11H2,1-2H3,(H,21,26,28)

InChI Key

AHKGKJBCLGFGCS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03197168

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

471.56

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

3.307

Distribution Coefficient, logD

3.291

Water Solubility, LogSw

-3.46

Polar Surface Area

100.305

Acid Dissociation Constant (pKa)

8.83

Base Dissociation Constant (pKb)

-0.52

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.00

5025-0006 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Antibacterial Compounds Library (13827 compounds)

Aurora A-B Kinases Targeted Library (9426 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

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

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Cancer
  • Digestive system
  • Male
  • Female
  • Hemic and lymphatic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 5025-0006 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5025-0006?
Check Price and Availability of 5025-0006, 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 5025-0006 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5025-0006
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5025-0006
  • 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 5025-0006 available by request