3970-0858 Screening compound: ethyl 4-[1-(hydroxymethyl)-3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl]benzoate

3970-0858 Screening compound: ethyl 4-[1-(hydroxymethyl)-3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl]benzoate
3970-0858 Screening compound: ethyl 4-[1-(hydroxymethyl)-3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3970-0858
ethyl 4-[1-(hydroxymethyl)-3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl]benzoate

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

3970-0858

Molecular Formula

C18H17NO6 (C18 H17 NO6)

Compound Name

ethyl 4-[1-(hydroxymethyl)-3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl]benzoate

IUPAC name

ethyl 4-[1-(hydroxymethyl)-35-dioxo-10-oxa-4-azatricyclo[5.2.1.0^{26}]dec-8-en-4-yl]benzoate

SMILES

CCOC(c(cc1)ccc1N(C(C(C12)C3OC2(CO)C=C3)=O)C1=O)=O

InChI

InChI=1S/C18H17NO6/c1-2-24-17(23)10-3-5-11(6-4-10)19-15(21)13-12-7-8-18(9-20,25-12)14(13)16(19)22/h3-8,12-14,20H,2,9H2,1H3

InChI Key

PYDIIHHQIIHWSY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00763268

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

343.34

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.920

Distribution Coefficient, logD

0.920

Water Solubility, LogSw

-1.54

Polar Surface Area

74.864

Acid Dissociation Constant (pKa)

14.11

Base Dissociation Constant (pKb)

-7.38

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

38.90

3970-0858 in Drug Discovery

Included in Screening Libraries

CNS MPO Library (28609 compounds)

Nucleoside Mimetics Library (2197 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 3970-0858 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3970-0858?
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What is the minimum amount of 3970-0858 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3970-0858
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3970-0858
  • 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 3970-0858 available by request