4386-4473 Screening compound: ethyl 2-{[4-benzyl-8-(tert-butyl)-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}acetate

4386-4473 Screening compound: ethyl 2-{[4-benzyl-8-(tert-butyl)-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}acetate
4386-4473 Screening compound: ethyl 2-{[4-benzyl-8-(tert-butyl)-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}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4386-4473
ethyl 2-{[4-benzyl-8-(tert-butyl)-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}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

4386-4473

Molecular Formula

C26H30N4O3S2 (C26 H30 N4 O3 S2)

Compound Name

ethyl 2-{[4-benzyl-8-(tert-butyl)-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}acetate

IUPAC name

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

SMILES

CCOC(CSc(n1-c2c3c(CCC(C4)C(C)(C)C)c4s2)nnc1N(Cc1ccccc1)C3=O)=O

InChI

InChI=1S/C26H30N4O3S2/c1-5-33-20(31)15-34-25-28-27-24-29(14-16-9-7-6-8-10-16)22(32)21-18-12-11-17(26(2,3)4)13-19(18)35-23(21)30(24)25/h6-10,17H,5,11-15H2,1-4H3/t17-/m1/s1

InChI Key

SWPGQFIQOBACSH-QGZVFWFLSA-N

MDL Number (MFCD)

MFCD01897878

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

510.68

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

6.020

Distribution Coefficient, logD

6.020

Water Solubility, LogSw

-5.44

Polar Surface Area

60.114

Acid Dissociation Constant (pKa)

19.90

Base Dissociation Constant (pKb)

-1.12

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

46.20

4386-4473 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Antiviral Library (67538 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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 4386-4473 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4386-4473?
Check Price and Availability of 4386-4473, 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 4386-4473 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4386-4473
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4386-4473
  • 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 4386-4473 available by request