8013-5711 Screening compound: ethyl 2-{5-[2-({5-propyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)butanamido]-1,3,4-thiadiazol-2-yl}acetate

8013-5711 Screening compound: ethyl 2-{5-[2-({5-propyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)butanamido]-1,3,4-thiadiazol-2-yl}acetate
8013-5711 Screening compound: ethyl 2-{5-[2-({5-propyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)butanamido]-1,3,4-thiadiazol-2-yl}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-5711
ethyl 2-{5-[2-({5-propyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)butanamido]-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

8013-5711

Molecular Formula

C22H25N7O3S2 (C22 H25 N7 O3 S2)

Compound Name

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

IUPAC name

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

SMILES

CCCn1c2nc(SC(CC)C(Nc3nnc(CC(OCC)=O)s3)=O)nnc2c2c1cccc2

InChI

InChI=1S/C22H25N7O3S2/c1-4-11-29-14-10-8-7-9-13(14)18-19(29)23-21(28-26-18)33-15(5-2)20(31)24-22-27-25-16(34-22)12-17(30)32-6-3/h7-10,15H,4-6,11-12H2,1-3H3,(H,24,27,31)/t15-/m0/s1

InChI Key

HZOKCBMGPUXPII-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD03766795

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

499.62

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

4.434

Distribution Coefficient, logD

4.391

Water Solubility, LogSw

-4.13

Polar Surface Area

100.518

Acid Dissociation Constant (pKa)

8.38

Base Dissociation Constant (pKb)

-0.30

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.90

8013-5711 in Drug Discovery

Included in Screening Libraries

Antifungal Library (16415 compounds)

Antibacterial Compounds Library (13827 compounds)

Aurora A-B Kinases Targeted Library (9426 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 8013-5711 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-5711?
Check Price and Availability of 8013-5711, 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 8013-5711 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-5711
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-5711
  • 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 8013-5711 available by request