5900-0031 Screening compound: 10-(2-hydroxyethyl)-9-methyl-N~12~-(2-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.0~2,7~]trideca-2,4,6-triene-12-carboxamide

5900-0031 Screening compound: 10-(2-hydroxyethyl)-9-methyl-N~12~-(2-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.0~2,7~]trideca-2,4,6-triene-12-carboxamide
5900-0031 Screening compound: 10-(2-hydroxyethyl)-9-methyl-N~12~-(2-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.0~2,7~]trideca-2,4,6-triene-12-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 5900-0031
10-(2-hydroxyethyl)-9-methyl-N~12~-(2-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.0~2,7~]trideca-2,4,6-triene-12-carboxamide

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

5900-0031

Molecular Formula

C22H24N2O4 (C22 H24 N2 O4)

Compound Name

10-(2-hydroxyethyl)-9-methyl-N~12~-(2-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.0~2,7~]trideca-2,4,6-triene-12-carboxamide

IUPAC name

10-(2-hydroxyethyl)-9-methyl-N-(2-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.0^{27}]trideca-246-triene-12-carboxamide

SMILES

CC(CC1C2C(Nc3c(C)cccc3)=O)(N(CCO)C2=O)Oc2c1cccc2

InChI

InChI=1S/C22H24N2O4/c1-14-7-3-5-9-17(14)23-20(26)19-16-13-22(2,24(11-12-25)21(19)27)28-18-10-6-4-8-15(16)18/h3-10,16,19,25H,11-13H2,1-2H3,(H,23,26)

InChI Key

KVCMLNPUHGIRPP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03624215

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

380.44

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.270

Distribution Coefficient, logD

2.270

Water Solubility, LogSw

-2.83

Polar Surface Area

61.022

Acid Dissociation Constant (pKa)

11.09

Base Dissociation Constant (pKb)

-0.62

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

36.40

5900-0031 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

Macl-GPIb alpha Interaction Library (22969 compounds)

Protein-Protein Interaction Library (218420 compounds)

SmartTM Library (51161 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Epitranscriptome Focused Small Molecule Library (20952 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Hemic and lymphatic
  • Cardiovascular
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • Epigenetic
Structure:
  • Cyclic compounds
  • Cyclic compounds

References: we are preparing a list of scientific research reports with 5900-0031 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5900-0031?
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What is the minimum amount of 5900-0031 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5900-0031
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5900-0031
  • 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 5900-0031 available by request