J004-1098 Screening compound: 3-methyl-5-{1-[5-(thiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]pyrrolidin-2-yl}-1,2-oxazole

J004-1098 Screening compound: 3-methyl-5-{1-[5-(thiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]pyrrolidin-2-yl}-1,2-oxazole
J004-1098 Screening compound: 3-methyl-5-{1-[5-(thiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]pyrrolidin-2-yl}-1,2-oxazole alternative view

Chemical Structure Depiction of ChemDiv screening compound J004-1098
3-methyl-5-{1-[5-(thiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]pyrrolidin-2-yl}-1,2-oxazole

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

J004-1098

Molecular Formula

C20H16F3N5O2S (C20 H16 F3 N5 O2 S)

Compound Name

3-methyl-5-{1-[5-(thiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]pyrrolidin-2-yl}-1,2-oxazole

IUPAC name

3-methyl-5-{1-[5-(thiophen-2-yl)-7-(trifluoromethyl)pyrazolo[15-a]pyrimidine-3-carbonyl]pyrrolidin-2-yl}-12-oxazole

SMILES

Cc1noc(C(CCC2)N2C(c(cnn2c(C(F)(F)F)c3)c2nc3-c2cccs2)=O)c1

InChI

InChI=1S/C20H16F3N5O2S/c1-11-8-15(30-26-11)14-4-2-6-27(14)19(29)12-10-24-28-17(20(21,22)23)9-13(25-18(12)28)16-5-3-7-31-16/h3,5,7-10,14H,2,4,6H2,1H3/t14-/m0/s1

InChI Key

DVCHMLZVOKXOIW-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD15077607

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

447.44

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.839

Distribution Coefficient, logD

3.839

Water Solubility, LogSw

-3.71

Polar Surface Area

58.236

Acid Dissociation Constant (pKa)

22.45

Base Dissociation Constant (pKb)

0.57

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.00

J004-1098 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with J004-1098 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J004-1098?
Check Price and Availability of J004-1098, 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 J004-1098 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J004-1098
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J004-1098
  • 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 J004-1098 available by request