D127-0054 Screening compound: (1R,3R,6R,7R,9S)-9-{[4-(4-methoxyphenyl)piperazino]carbonyl}-4-oxatricyclo[4.2.1.0~3,7~]nonan-5-one

D127-0054 Screening compound: (1R,3R,6R,7R,9S)-9-{[4-(4-methoxyphenyl)piperazino]carbonyl}-4-oxatricyclo[4.2.1.0~3,7~]nonan-5-one
D127-0054 Screening compound: (1R,3R,6R,7R,9S)-9-{[4-(4-methoxyphenyl)piperazino]carbonyl}-4-oxatricyclo[4.2.1.0~3,7~]nonan-5-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D127-0054
(1R,3R,6R,7R,9S)-9-{[4-(4-methoxyphenyl)piperazino]carbonyl}-4-oxatricyclo[4.2.1.0~3,7~]nonan-5-one

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

D127-0054

Molecular Formula

C20H24N2O4 (C20 H24 N2 O4)

Compound Name

(1R,3R,6R,7R,9S)-9-{[4-(4-methoxyphenyl)piperazino]carbonyl}-4-oxatricyclo[4.2.1.0~3,7~]nonan-5-one

IUPAC name

(1R3R6R7R9S)-9-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-4-oxatricyclo[4.2.1.0^{37}]nonan-5-one

SMILES

COc(cc1)ccc1N(CC1)CCN1C([C@H]([C@@H](C[C@@H]12)C[C@@H]2O2)[C@H]1C2=O)=O

InChI

InChI=1S/C20H24N2O4/c1-25-14-4-2-13(3-5-14)21-6-8-22(9-7-21)19(23)17-12-10-15-16(11-12)26-20(24)18(15)17/h2-5,12,15-18H,6-11H2,1H3/t12-,15-,16+,17+,18-/m0/s1

InChI Key

BJEHKDFBSBKOFY-IHXXTUNLSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

356.42

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.960

Distribution Coefficient, logD

1.960

Water Solubility, LogSw

-2.29

Polar Surface Area

50.131

Acid Dissociation Constant (pKa)

14.65

Base Dissociation Constant (pKb)

4.38

Number of Chiral Centers

5.00

Percent sp3 carbon bonding

60.00

D127-0054 in Drug Discovery

Included in Screening Libraries

3D Mimetics PPI Library (1617 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Epigenetics Focused Set (26518 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Structure:
  • Mimetics
  • 3D
  • Cyclic compounds
  • Cyclic compounds
  • Mimetics
Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with D127-0054 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D127-0054?
Check Price and Availability of D127-0054, 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 D127-0054 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D127-0054
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D127-0054
  • 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 D127-0054 available by request