4955-0025 Screening compound: 9,10-dimethyl-N~12~-(3-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.0~2,7~]trideca-2,4,6-triene-12-carboxamide

4955-0025 Screening compound: 9,10-dimethyl-N~12~-(3-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.0~2,7~]trideca-2,4,6-triene-12-carboxamide
4955-0025 Screening compound: 9,10-dimethyl-N~12~-(3-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 4955-0025
9,10-dimethyl-N~12~-(3-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

4955-0025

Molecular Formula

C21H22N2O3 (C21 H22 N2 O3)

Compound Name

9,10-dimethyl-N~12~-(3-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.0~2,7~]trideca-2,4,6-triene-12-carboxamide

IUPAC name

910-dimethyl-N-(3-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.0^{27}]trideca-246-triene-12-carboxamide

SMILES

CC(CC1C2C(Nc3cc(C)ccc3)=O)(N(C)C2=O)Oc2c1cccc2

InChI

InChI=1S/C21H22N2O3/c1-13-7-6-8-14(11-13)22-19(24)18-16-12-21(2,23(3)20(18)25)26-17-10-5-4-9-15(16)17/h4-11,16,18H,12H2,1-3H3,(H,22,24)

InChI Key

CZGPWTMBUJMKKR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03273235

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

350.42

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.081

Distribution Coefficient, logD

3.081

Water Solubility, LogSw

-3.34

Polar Surface Area

44.852

Acid Dissociation Constant (pKa)

10.66

Base Dissociation Constant (pKb)

-0.50

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

33.30

4955-0025 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 4955-0025 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4955-0025?
Check Price and Availability of 4955-0025, 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 4955-0025 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4955-0025
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4955-0025
  • 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 4955-0025 available by request