5627-0049 Screening compound: methyl 2-[(7-isopropyl-5-oxo-4-phenyl-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

5627-0049 Screening compound: methyl 2-[(7-isopropyl-5-oxo-4-phenyl-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
5627-0049 Screening compound: methyl 2-[(7-isopropyl-5-oxo-4-phenyl-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 5627-0049
methyl 2-[(7-isopropyl-5-oxo-4-phenyl-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

5627-0049

Molecular Formula

C22H22N4O4S2 (C22 H22 N4 O4 S2)

Compound Name

methyl 2-[(7-isopropyl-5-oxo-4-phenyl-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-{[8-oxo-7-phenyl-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(c(n1-3)nnc1SCC(OC)=O)c1ccccc1)=O)c3s2

InChI

InChI=1S/C22H22N4O4S2/c1-12(2)15-9-14-16(10-30-15)32-20-18(14)19(28)25(13-7-5-4-6-8-13)21-23-24-22(26(20)21)31-11-17(27)29-3/h4-8,12,15H,9-11H2,1-3H3/t15-/m1/s1

InChI Key

QANRHDQKBGTNTM-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD02993872

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

470.57

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.594

Distribution Coefficient, logD

3.594

Water Solubility, LogSw

-3.93

Polar Surface Area

68.275

Acid Dissociation Constant (pKa)

19.32

Base Dissociation Constant (pKb)

-1.37

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

36.40

5627-0049 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Antiparasite Library (23996 compounds)

Antiviral Library (67538 compounds)

CNS Annotated Library (688 compounds)

Human GPCR Annotated Library (5539 compounds)

Protein-Protein Interaction Library (218420 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Chemokine Receptor-Targeted Library (18382 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Antiviral
  • Infections
  • Immune system
  • Immune system
Agro:
  • Agro
Mechanism of action:
  • PPI modulators
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 5627-0049 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5627-0049?
Check Price and Availability of 5627-0049, 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 5627-0049 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5627-0049
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5627-0049
  • 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 5627-0049 available by request