5749-0013 Screening compound: 10-benzyl-9-methyl-N~12~-(4-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.0~2,7~]trideca-2,4,6-triene-12-carboxamide

5749-0013 Screening compound: 10-benzyl-9-methyl-N~12~-(4-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.0~2,7~]trideca-2,4,6-triene-12-carboxamide
5749-0013 Screening compound: 10-benzyl-9-methyl-N~12~-(4-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 5749-0013
10-benzyl-9-methyl-N~12~-(4-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

5749-0013

Molecular Formula

C27H26N2O3 (C27 H26 N2 O3)

Compound Name

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

IUPAC name

10-benzyl-9-methyl-N-(4-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.0^{27}]trideca-246-triene-12-carboxamide

SMILES

CC(CC1C2C(Nc3ccc(C)cc3)=O)(N(Cc3ccccc3)C2=O)Oc2c1cccc2

InChI

InChI=1S/C27H26N2O3/c1-18-12-14-20(15-13-18)28-25(30)24-22-16-27(2,32-23-11-7-6-10-21(22)23)29(26(24)31)17-19-8-4-3-5-9-19/h3-15,22,24H,16-17H2,1-2H3,(H,28,30)

InChI Key

JKISLDIHZYPIGE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03624214

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

426.52

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.984

Distribution Coefficient, logD

4.984

Water Solubility, LogSw

-4.66

Polar Surface Area

44.815

Acid Dissociation Constant (pKa)

10.66

Base Dissociation Constant (pKb)

0.22

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

25.90

5749-0013 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

DGK Inhibitors Library (10558 compounds)

Protein-Protein Interaction Library (218420 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
  • Cancer
  • Digestive system
  • Hemic and lymphatic
  • Skin
  • Metabolic
  • Immune system
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • Epigenetic
Structure:
  • Cyclic compounds
  • Cyclic compounds

References: we are preparing a list of scientific research reports with 5749-0013 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5749-0013?
Check Price and Availability of 5749-0013, 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 5749-0013 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5749-0013
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5749-0013
  • 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 5749-0013 available by request