8013-5969 Screening compound: ethyl 2-{5-[2-({5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)butanamido]-1,3,4-thiadiazol-2-yl}acetate

8013-5969 Screening compound: ethyl 2-{5-[2-({5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)butanamido]-1,3,4-thiadiazol-2-yl}acetate
8013-5969 Screening compound: ethyl 2-{5-[2-({5-methyl-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 8013-5969
ethyl 2-{5-[2-({5-methyl-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

8013-5969

Molecular Formula

C20H21N7O3S2 (C20 H21 N7 O3 S2)

Compound Name

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

SMILES

CCC(C(Nc1nnc(CC(OCC)=O)s1)=O)Sc1nnc(c(cccc2)c2n2C)c2n1

InChI

InChI=1S/C20H21N7O3S2/c1-4-13(18(29)22-20-25-23-14(32-20)10-15(28)30-5-2)31-19-21-17-16(24-26-19)11-8-6-7-9-12(11)27(17)3/h6-9,13H,4-5,10H2,1-3H3,(H,22,25,29)/t13-/m0/s1

InChI Key

XICNUUJMMQQYKH-ZDUSSCGKSA-N

MDL Number (MFCD)

MFCD03767008

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

10.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

3.266

Distribution Coefficient, logD

3.223

Water Solubility, LogSw

-3.35

Polar Surface Area

101.350

Acid Dissociation Constant (pKa)

8.38

Base Dissociation Constant (pKb)

0.61

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

35.00

8013-5969 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Antiviral Annotated Library (21441 compounds)

Human Kinases Annotated Library (2415 compounds)

Selective Target Activity Profiling Library (14702 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:
  • Cancer
  • Digestive system
  • Male
  • Female
  • Hemic and lymphatic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 8013-5969 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-5969?
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What is the minimum amount of 8013-5969 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-5969
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-5969
  • 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 8013-5969 available by request