4464-0678 Screening compound: 4-benzyl-1-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one

4464-0678 Screening compound: 4-benzyl-1-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
4464-0678 Screening compound: 4-benzyl-1-{[2-(4-chlorophenyl)-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 4464-0678
4-benzyl-1-{[2-(4-chlorophenyl)-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

4464-0678

Molecular Formula

C26H21ClN4O2S2 (C26 H21 ClN4 O2 S2)

Compound Name

4-benzyl-1-{[2-(4-chlorophenyl)-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-chlorophenyl)-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)ccc1Cl

InChI

InChI=1S/C26H21ClN4O2S2/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

WNXQMCSEIVLNCH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01996055

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

521.06

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

5.974

Distribution Coefficient, logD

5.974

Water Solubility, LogSw

-6.35

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

4464-0678 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Antiviral Library (67538 compounds)

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

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 4464-0678 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4464-0678?
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What is the minimum amount of 4464-0678 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4464-0678
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4464-0678
  • 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 4464-0678 available by request