6280-0862 Screening compound: methyl 2-{[4-(3-methylphenyl)-5-oxo-4,5,6,7,8,9-hexahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl]sulfanyl}propanoate

6280-0862 Screening compound: methyl 2-{[4-(3-methylphenyl)-5-oxo-4,5,6,7,8,9-hexahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl]sulfanyl}propanoate
6280-0862 Screening compound: methyl 2-{[4-(3-methylphenyl)-5-oxo-4,5,6,7,8,9-hexahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl]sulfanyl}propanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 6280-0862
methyl 2-{[4-(3-methylphenyl)-5-oxo-4,5,6,7,8,9-hexahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl]sulfanyl}propanoate

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

6280-0862

Molecular Formula

C22H22N4O3S2 (C22 H22 N4 O3 S2)

Compound Name

methyl 2-{[4-(3-methylphenyl)-5-oxo-4,5,6,7,8,9-hexahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl]sulfanyl}propanoate

IUPAC name

methyl 2-{[7-(3-methylphenyl)-8-oxo-16-thia-2457-tetraazatetracyclo[7.7.0.0^{26}.0^{1015}]hexadeca-1(9)3510(15)-tetraen-3-yl]sulfanyl}propanoate

SMILES

CC(C(OC)=O)Sc(n1-c2c3c(CCCC4)c4s2)nnc1N(c1cc(C)ccc1)C3=O

InChI

InChI=1S/C22H22N4O3S2/c1-12-7-6-8-14(11-12)25-18(27)17-15-9-4-5-10-16(15)31-19(17)26-21(25)23-24-22(26)30-13(2)20(28)29-3/h6-8,11,13H,4-5,9-10H2,1-3H3/t13-/m0/s1

InChI Key

VRTXVHZPCPVGLK-ZDUSSCGKSA-N

MDL Number (MFCD)

MFCD03285145

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

454.57

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.612

Distribution Coefficient, logD

4.612

Water Solubility, LogSw

-4.59

Polar Surface Area

60.518

Acid Dissociation Constant (pKa)

16.96

Base Dissociation Constant (pKb)

-1.06

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

36.40

6280-0862 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Antiviral Library (67538 compounds)

KRAS-Targeted Library (16000 compounds)

Protein-Protein Interaction Library (218420 compounds)

Voltage-Gated Ion Channel-Targeted Library (4740 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Chemokine Receptor-Targeted Library (18382 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Nervous system
  • Immune system
Targets:
  • Kinases
  • Kinases
  • Ion Channels
Mechanism of action:
  • PPI modulators
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 6280-0862 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6280-0862?
Check Price and Availability of 6280-0862, 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 6280-0862 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6280-0862
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6280-0862
  • 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 6280-0862 available by request