J058-0009 Screening compound: (1S3S6R7R9R)-9-(4-BENZYLPIPERIDINE-1-CARBONYL)-2-CHLORO-4-OXATRICYCLO[4.2.1.0{37}]NONAN-5-ONE

J058-0009 Screening compound: (1S3S6R7R9R)-9-(4-BENZYLPIPERIDINE-1-CARBONYL)-2-CHLORO-4-OXATRICYCLO[4.2.1.0{37}]NONAN-5-ONE
J058-0009 Screening compound: (1S3S6R7R9R)-9-(4-BENZYLPIPERIDINE-1-CARBONYL)-2-CHLORO-4-OXATRICYCLO[4.2.1.0{37}]NONAN-5-ONE alternative view

Chemical Structure Depiction of ChemDiv screening compound J058-0009
(1S3S6R7R9R)-9-(4-BENZYLPIPERIDINE-1-CARBONYL)-2-CHLORO-4-OXATRICYCLO[4.2.1.0{37}]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

J058-0009

Molecular Formula

C21H24ClNO3 (C21 H24 ClNO3)

Compound Name

(1S3S6R7R9R)-9-(4-BENZYLPIPERIDINE-1-CARBONYL)-2-CHLORO-4-OXATRICYCLO[4.2.1.0{37}]NONAN-5-ONE

IUPAC name

(1S3S6R7R9R)-9-(4-benzylpiperidine-1-carbonyl)-2-chloro-4-oxatricyclo[4.2.1.0^{37}]nonan-5-one

SMILES

O=C([C@@H]([C@H](C[C@H]1[C@@H]2O3)C2Cl)[C@@H]1C3=O)N1CCC(Cc2ccccc2)CC1

InChI

InChI=1S/C21H24ClNO3/c22-18-14-11-15-17(21(25)26-19(15)18)16(14)20(24)23-8-6-13(7-9-23)10-12-4-2-1-3-5-12/h1-5,13-19H,6-11H2/t14-,15-,16+,17+,18?,19-/m0/s1

InChI Key

UUHNTWPRHOUHLW-JIVPWYBUSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

373.88

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.481

Distribution Coefficient, logD

3.481

Water Solubility, LogSw

-3.72

Polar Surface Area

39.671

Acid Dissociation Constant (pKa)

14.65

Base Dissociation Constant (pKb)

-0.23

Number of Chiral Centers

6.00

Percent sp3 carbon bonding

61.90

J058-0009 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

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

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Epigenetics Focused Set (26518 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with J058-0009 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J058-0009?
Check Price and Availability of J058-0009, 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 J058-0009 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J058-0009
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J058-0009
  • 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 J058-0009 available by request