8016-5020 Screening compound: 3-[4-(dimethylamino)benzyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxylic acid

8016-5020 Screening compound: 3-[4-(dimethylamino)benzyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxylic acid
8016-5020 Screening compound: 3-[4-(dimethylamino)benzyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-5020
3-[4-(dimethylamino)benzyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-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

8016-5020

Molecular Formula

C18H20N2O4 (C18 H20 N2 O4)

Compound Name

3-[4-(dimethylamino)benzyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxylic acid

IUPAC name

3-{[4-(dimethylamino)phenyl]methyl}-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{15}]dec-8-ene-6-carboxylic acid

SMILES

CN(C)c1ccc(CN(CC2(C3C4C(O)=O)OC4C=C2)C3=O)cc1

InChI

InChI=1S/C18H20N2O4/c1-19(2)12-5-3-11(4-6-12)9-20-10-18-8-7-13(24-18)14(17(22)23)15(18)16(20)21/h3-8,13-15H,9-10H2,1-2H3,(H,22,23)

InChI Key

WBLRWQFVVHCCLM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07369056

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

328.37

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.203

Distribution Coefficient, logD

-1.019

Water Solubility, LogSw

-1.93

Polar Surface Area

55.760

Acid Dissociation Constant (pKa)

5.18

Base Dissociation Constant (pKb)

5.96

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

44.44

8016-5020 in Drug Discovery

Included in Screening Libraries

Nucleoside Mimetics Library (2197 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Cancer
  • Immune system
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with 8016-5020 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-5020?
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What is the minimum amount of 8016-5020 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-5020
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-5020
  • 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 8016-5020 available by request