4464-0677 Screening compound: 4-benzyl-1-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one

4464-0677 Screening compound: 4-benzyl-1-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
4464-0677 Screening compound: 4-benzyl-1-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4464-0677
4-benzyl-1-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one

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

4464-0677

Molecular Formula

C26H21BrN4O2S2 (C26 H21 BrN4 O2 S2)

Compound Name

4-benzyl-1-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one

IUPAC name

7-benzyl-3-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-16-thia-2457-tetraazatetracyclo[7.7.0.0^{26}.0^{1015}]hexadeca-1(9)3510(15)-tetraen-8-one

SMILES

O=C(CSc(n1-c2c3c(CCCC4)c4s2)nnc1N(Cc1ccccc1)C3=O)c(cc1)ccc1Br

InChI

InChI=1S/C26H21BrN4O2S2/c27-18-12-10-17(11-13-18)20(32)15-34-26-29-28-25-30(14-16-6-2-1-3-7-16)23(33)22-19-8-4-5-9-21(19)35-24(22)31(25)26/h1-3,6-7,10-13H,4-5,8-9,14-15H2

InChI Key

LPJRWQSGWFQBPX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01559281

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

565.51

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.213

Distribution Coefficient, logD

6.213

Water Solubility, LogSw

-5.95

Polar Surface Area

52.931

Acid Dissociation Constant (pKa)

16.96

Base Dissociation Constant (pKb)

-1.66

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.10

4464-0677 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 4464-0677 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4464-0677?
Check Price and Availability of 4464-0677, 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 4464-0677 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4464-0677
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4464-0677
  • 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 4464-0677 available by request