5436-0330 Screening compound: ethyl 2-({5-[({4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl}sulfanyl)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetate

5436-0330 Screening compound: ethyl 2-({5-[({4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl}sulfanyl)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetate
5436-0330 Screening compound: ethyl 2-({5-[({4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl}sulfanyl)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5436-0330
ethyl 2-({5-[({4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl}sulfanyl)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)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

5436-0330

Molecular Formula

C21H22N6O2S3 (C21 H22 N6 O2 S3)

Compound Name

ethyl 2-({5-[({4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl}sulfanyl)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetate

IUPAC name

ethyl 2-({5-[({4-amino-56-dimethylthieno[23-d]pyrimidin-2-yl}sulfanyl)methyl]-4-phenyl-4H-124-triazol-3-yl}sulfanyl)acetate

SMILES

CCOC(CSc1nnc(CSc2nc(N)c(c(C)c(C)s3)c3n2)n1-c1ccccc1)=O

InChI

InChI=1S/C21H22N6O2S3/c1-4-29-16(28)11-31-21-26-25-15(27(21)14-8-6-5-7-9-14)10-30-20-23-18(22)17-12(2)13(3)32-19(17)24-20/h5-9H,4,10-11H2,1-3H3,(H2,22,23,24)

InChI Key

WMZSRLKAOKEYIJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03109915

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

486.64

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.232

Distribution Coefficient, logD

4.229

Water Solubility, LogSw

-4.51

Polar Surface Area

85.214

Acid Dissociation Constant (pKa)

17.63

Base Dissociation Constant (pKb)

5.20

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

5436-0330 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Anti-Inflammatory Library (24602 compounds)

Anticancer Library (62698 compounds)

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

Dark Chemical Matter Library (18430 compounds)

Anti-HIV1 Library (19540 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
  • Pool
Therapeutical areas:
  • Immune system
  • Cancer
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with 5436-0330 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5436-0330?
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What is the minimum amount of 5436-0330 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5436-0330
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5436-0330
  • 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 5436-0330 available by request