J006-0854 Screening compound: 4-(1-{[3-(3-bromophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-3,5-dimethyl-1,2-oxazole

J006-0854 Screening compound: 4-(1-{[3-(3-bromophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-3,5-dimethyl-1,2-oxazole
J006-0854 Screening compound: 4-(1-{[3-(3-bromophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-3,5-dimethyl-1,2-oxazole alternative view

Chemical Structure Depiction of ChemDiv screening compound J006-0854
4-(1-{[3-(3-bromophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-3,5-dimethyl-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

J006-0854

Molecular Formula

C19H21BrN4O (C19 H21 BrN4 O)

Compound Name

4-(1-{[3-(3-bromophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-3,5-dimethyl-1,2-oxazole

IUPAC name

4-(1-{[3-(3-bromophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-35-dimethyl-12-oxazole

SMILES

Cc1noc(C)c1C1N(Cc2c[nH]nc2-c2cccc(Br)c2)CCC1

InChI

InChI=1S/C19H21BrN4O/c1-12-18(13(2)25-23-12)17-7-4-8-24(17)11-15-10-21-22-19(15)14-5-3-6-16(20)9-14/h3,5-6,9-10,17H,4,7-8,11H2,1-2H3,(H,21,22)/t17-/m0/s1

InChI Key

KEQLFSIDXVGQHF-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD27215559

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

401.31

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.807

Distribution Coefficient, logD

0.478

Water Solubility, LogSw

-3.85

Polar Surface Area

50.153

Acid Dissociation Constant (pKa)

10.73

Base Dissociation Constant (pKb)

10.73

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

36.80

J006-0854 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

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

Immunological Library (6760 compounds)

Protein-Protein Interaction Library (218420 compounds)

Targeted Diversity Library (40567 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Indoleamine 2,3-dioxygenase 1 Focused Library (5816 compounds)

Ion Channels Focused Library (26372 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Cyclic compounds
Therapeutical areas:
  • Immune system
  • Cancer
  • Digestive system
  • Female
  • Hemic and lymphatic
  • Metabolic
  • Immune system
  • Nervous system
  • Cardiovascular
Mechanism of action:
  • PPI modulators
Targets:
  • Others
  • Ion Channels

References: we are preparing a list of scientific research reports with J006-0854 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J006-0854?
Check Price and Availability of J006-0854, 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 J006-0854 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J006-0854
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J006-0854
  • 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 J006-0854 available by request