J004-1336 Screening compound: 1-[2-(5-isopropyl-3-isoxazolyl)-1-pyrrolidinyl]-2-(2-thienyl)-1-ethanone

J004-1336 Screening compound: 1-[2-(5-isopropyl-3-isoxazolyl)-1-pyrrolidinyl]-2-(2-thienyl)-1-ethanone
J004-1336 Screening compound: 1-[2-(5-isopropyl-3-isoxazolyl)-1-pyrrolidinyl]-2-(2-thienyl)-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound J004-1336
1-[2-(5-isopropyl-3-isoxazolyl)-1-pyrrolidinyl]-2-(2-thienyl)-1-ethanone

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

J004-1336

Molecular Formula

C16H20N2O2S (C16 H20 N2 O2 S)

Compound Name

1-[2-(5-isopropyl-3-isoxazolyl)-1-pyrrolidinyl]-2-(2-thienyl)-1-ethanone

IUPAC name

1-{2-[5-(propan-2-yl)-12-oxazol-3-yl]pyrrolidin-1-yl}-2-(thiophen-2-yl)ethan-1-one

SMILES

CC(C)c1cc(C(CCC2)N2C(Cc2cccs2)=O)no1

InChI

InChI=1S/C16H20N2O2S/c1-11(2)15-10-13(17-20-15)14-6-3-7-18(14)16(19)9-12-5-4-8-21-12/h4-5,8,10-11,14H,3,6-7,9H2,1-2H3

InChI Key

LMBZQIUQMNXJQN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15077616

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

304.41

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.996

Distribution Coefficient, logD

2.996

Water Solubility, LogSw

-3.13

Polar Surface Area

38.973

Acid Dissociation Constant (pKa)

22.63

Base Dissociation Constant (pKb)

-1.99

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

J004-1336 in Drug Discovery

Included in Screening Libraries

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

CNS MPO Library (28609 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Epitranscriptome Focused Small Molecule Library (20952 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
Mechanism of action:
  • PPI modulators
  • Epigenetic
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with J004-1336 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J004-1336?
Check Price and Availability of J004-1336, 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 J004-1336 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J004-1336
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J004-1336
  • 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 J004-1336 available by request