4712-0022 Screening compound: 2-(3-methoxyphenyl)-2-oxoethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)propanoate

4712-0022 Screening compound: 2-(3-methoxyphenyl)-2-oxoethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)propanoate
4712-0022 Screening compound: 2-(3-methoxyphenyl)-2-oxoethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)propanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4712-0022
2-(3-methoxyphenyl)-2-oxoethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)propanoate

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

4712-0022

Molecular Formula

C21H21NO6 (C21 H21 NO6)

Compound Name

2-(3-methoxyphenyl)-2-oxoethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)propanoate

IUPAC name

2-(3-methoxyphenyl)-2-oxoethyl 2-{35-dioxo-4-azatricyclo[5.2.1.0^{26}]dec-8-en-4-yl}propanoate

SMILES

CC(C(OCC(c1cc(OC)ccc1)=O)=O)N(C(C1C2C3C=CC1C3)=O)C2=O

InChI

InChI=1S/C21H21NO6/c1-11(21(26)28-10-16(23)12-4-3-5-15(9-12)27-2)22-19(24)17-13-6-7-14(8-13)18(17)20(22)25/h3-7,9,11,13-14,17-18H,8,10H2,1-2H3

InChI Key

KXKLBHOJLHFLEY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02915685

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

383.4

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.634

Distribution Coefficient, logD

1.634

Water Solubility, LogSw

-1.94

Polar Surface Area

71.597

Acid Dissociation Constant (pKa)

18.73

Base Dissociation Constant (pKb)

-8.43

Number of Chiral Centers

5.00

Percent sp3 carbon bonding

42.90

4712-0022 in Drug Discovery

Included in Screening Libraries

CNS MPO Library (28609 compounds)

Dark Chemical Matter Library (18430 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
Structure:
  • Pool
  • Mimetics
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with 4712-0022 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4712-0022?
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What is the minimum amount of 4712-0022 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4712-0022
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4712-0022
  • 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 4712-0022 available by request