5055-7308 Screening compound: dimethyl 2-{[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-3-ylsulfanyl)acetyl]amino}terephthalate

5055-7308 Screening compound: dimethyl 2-{[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-3-ylsulfanyl)acetyl]amino}terephthalate
5055-7308 Screening compound: dimethyl 2-{[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-3-ylsulfanyl)acetyl]amino}terephthalate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5055-7308
dimethyl 2-{[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-3-ylsulfanyl)acetyl]amino}terephthalate

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

5055-7308

Molecular Formula

C20H16N4O5S2 (C20 H16 N4 O5 S2)

Compound Name

dimethyl 2-{[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-3-ylsulfanyl)acetyl]amino}terephthalate

IUPAC name

14-dimethyl 2-(2-{7-thia-245-triazatricyclo[6.4.0.0^{26}]dodeca-1(8)35911-pentaen-3-ylsulfanyl}acetamido)benzene-14-dicarboxylate

SMILES

COC(c(cc1)cc(NC(CSc2nnc3sc(cccc4)c4n23)=O)c1C(OC)=O)=O

InChI

InChI=1S/C20H16N4O5S2/c1-28-17(26)11-7-8-12(18(27)29-2)13(9-11)21-16(25)10-30-19-22-23-20-24(19)14-5-3-4-6-15(14)31-20/h3-9H,10H2,1-2H3,(H,21,25)

InChI Key

GOBPGSRKVQWOID-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02654747

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

456.5

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.246

Distribution Coefficient, logD

3.199

Water Solubility, LogSw

-3.56

Polar Surface Area

87.106

Acid Dissociation Constant (pKa)

8.34

Base Dissociation Constant (pKb)

2.52

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.00

5055-7308 in Drug Discovery

Included in Screening Libraries

SH2 Library (10483 compounds)

Indoleamine 2,3-dioxygenase 1 Focused Library (5816 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Endocrine
  • Cancer
  • Digestive system
  • Female
  • Hemic and lymphatic
  • Metabolic
  • Immune system
Mechanism of action:
  • PPI modulators
Targets:
  • Others

References: we are preparing a list of scientific research reports with 5055-7308 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5055-7308?
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What is the minimum amount of 5055-7308 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5055-7308
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5055-7308
  • 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 5055-7308 available by request