J006-2698 Screening compound: 3-ISOPROPYL-5-{1-[(5-METHYL-2-THIENYL)METHYL]-2-PYRROLIDINYL}ISOXAZOLE

J006-2698 Screening compound: 3-ISOPROPYL-5-{1-[(5-METHYL-2-THIENYL)METHYL]-2-PYRROLIDINYL}ISOXAZOLE
J006-2698 Screening compound: 3-ISOPROPYL-5-{1-[(5-METHYL-2-THIENYL)METHYL]-2-PYRROLIDINYL}ISOXAZOLE alternative view

Chemical Structure Depiction of ChemDiv screening compound J006-2698
3-ISOPROPYL-5-{1-[(5-METHYL-2-THIENYL)METHYL]-2-PYRROLIDINYL}ISOXAZOLE

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

J006-2698

Molecular Formula

C16H22N2OS (C16 H22 N2 OS)

Compound Name

3-ISOPROPYL-5-{1-[(5-METHYL-2-THIENYL)METHYL]-2-PYRROLIDINYL}ISOXAZOLE

IUPAC name

5-{1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-yl}-3-(propan-2-yl)-12-oxazole

SMILES

CC(C)c1noc(C2N(Cc3ccc(C)s3)CCC2)c1

InChI

InChI=1S/C16H22N2OS/c1-11(2)14-9-16(19-17-14)15-5-4-8-18(15)10-13-7-6-12(3)20-13/h6-7,9,11,15H,4-5,8,10H2,1-3H3/t15-/m0/s1

InChI Key

IDMVBRMXBCLZKB-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD27215850

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

290.43

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

4.114

Distribution Coefficient, logD

0.391

Water Solubility, LogSw

-4.15

Polar Surface Area

26.750

Acid Dissociation Constant (pKa)

25.30

Base Dissociation Constant (pKb)

11.12

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

56.25

J006-2698 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

Targeted Diversity Library (40567 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with J006-2698 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J006-2698?
Check Price and Availability of J006-2698, 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 J006-2698 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J006-2698
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J006-2698
  • 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 J006-2698 available by request