8640-0439 Screening compound: methyl 2-[(4-benzyl-7-isopropyl-5-oxo-4,5,6,9-tetrahydro-7H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)sulfanyl]acetate

8640-0439 Screening compound: methyl 2-[(4-benzyl-7-isopropyl-5-oxo-4,5,6,9-tetrahydro-7H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)sulfanyl]acetate
8640-0439 Screening compound: methyl 2-[(4-benzyl-7-isopropyl-5-oxo-4,5,6,9-tetrahydro-7H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)sulfanyl]acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8640-0439
methyl 2-[(4-benzyl-7-isopropyl-5-oxo-4,5,6,9-tetrahydro-7H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-1-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

8640-0439

Molecular Formula

C23H24N4O4S2 (C23 H24 N4 O4 S2)

Compound Name

methyl 2-[(4-benzyl-7-isopropyl-5-oxo-4,5,6,9-tetrahydro-7H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)sulfanyl]acetate

IUPAC name

methyl 2-{[7-benzyl-8-oxo-12-(propan-2-yl)-13-oxa-16-thia-2457-tetraazatetracyclo[7.7.0.0^{26}.0^{1015}]hexadeca-1(9)3510(15)-tetraen-3-yl]sulfanyl}acetate

SMILES

CC(C)C(C1)OCc2c1c(C(N(Cc1ccccc1)c(n1-3)nnc1SCC(OC)=O)=O)c3s2

InChI

InChI=1S/C23H24N4O4S2/c1-13(2)16-9-15-17(11-31-16)33-21-19(15)20(29)26(10-14-7-5-4-6-8-14)22-24-25-23(27(21)22)32-12-18(28)30-3/h4-8,13,16H,9-12H2,1-3H3/t16-/m1/s1

InChI Key

KFPMTXVFVGSFHB-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD14713569

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

484.6

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.189

Distribution Coefficient, logD

4.189

Water Solubility, LogSw

-4.45

Polar Surface Area

68.887

Acid Dissociation Constant (pKa)

19.32

Base Dissociation Constant (pKb)

-1.12

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

39.10

8640-0439 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Chemokine Receptor-Targeted Library (18382 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Immune system
Mechanism of action:
  • PPI modulators
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 8640-0439 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8640-0439?
Check Price and Availability of 8640-0439, 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 8640-0439 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8640-0439
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8640-0439
  • 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 8640-0439 available by request