5181-0591 Screening compound: 7-(2-hydroxy-2-phenylacetamido)-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

5181-0591 Screening compound: 7-(2-hydroxy-2-phenylacetamido)-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
5181-0591 Screening compound: 7-(2-hydroxy-2-phenylacetamido)-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 5181-0591
7-(2-hydroxy-2-phenylacetamido)-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

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

5181-0591

Molecular Formula

C18H18N6O5S2 (C18 H18 N6 O5 S2)

Compound Name

7-(2-hydroxy-2-phenylacetamido)-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

IUPAC name

7-(2-hydroxy-2-phenylacetamido)-3-{[(1-methyl-1H-1234-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

SMILES

Cn1nnnc1SCC(CSC1C2NC(C(c3ccccc3)O)=O)=C(C(O)=O)N1C2=O

InChI

InChI=1S/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29)

InChI Key

OLVCFLKTBJRLHI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02114247

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

462.51

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

-0.439

Distribution Coefficient, logD

-5.701

Water Solubility, LogSw

-1.91

Polar Surface Area

125.474

Acid Dissociation Constant (pKa)

2.81

Base Dissociation Constant (pKb)

1.98

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

33.30

5181-0591 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Launched & Clinically Evaluated Drugs Library (185 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

New Agro Library (44492 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Agro:
  • Agro
  • Agro
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 5181-0591 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5181-0591?
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What is the minimum amount of 5181-0591 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5181-0591
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5181-0591
  • 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 5181-0591 available by request