S590-0546 Screening compound: 3-({2-benzyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl}methyl)-1-cyclohexylurea

S590-0546 Screening compound: 3-({2-benzyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl}methyl)-1-cyclohexylurea
S590-0546 Screening compound: 3-({2-benzyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl}methyl)-1-cyclohexylurea alternative view

Chemical Structure Depiction of ChemDiv screening compound S590-0546
3-({2-benzyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl}methyl)-1-cyclohexylurea

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

S590-0546

Molecular Formula

C22H30N4O (C22 H30 N4 O)

Compound Name

3-({2-benzyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl}methyl)-1-cyclohexylurea

IUPAC name

3-({2-benzyl-1H2H3H4H-pyrrolo[12-a]pyrazin-3-yl}methyl)-1-cyclohexylurea

SMILES

O=C(NCC1N(Cc2ccccc2)Cc2cccn2C1)NC1CCCCC1

InChI

InChI=1S/C22H30N4O/c27-22(24-19-10-5-2-6-11-19)23-14-21-17-25-13-7-12-20(25)16-26(21)15-18-8-3-1-4-9-18/h1,3-4,7-9,12-13,19,21H,2,5-6,10-11,14-17H2,(H2,23,24,27)/t21-/m0/s1

InChI Key

PPKDRENOAKAXAV-NRFANRHFSA-N

MDL Number (MFCD)

MFCD30466842

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

366.51

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.393

Distribution Coefficient, logD

3.024

Water Solubility, LogSw

-3.61

Polar Surface Area

40.894

Acid Dissociation Constant (pKa)

15.20

Base Dissociation Constant (pKb)

7.53

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

S590-0546 in Drug Discovery

Included in Screening Libraries

Bcl2-PPI Inhibitors Library (12246 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Soluble Diversity Library (15920 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S590-0546 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S590-0546?
Check Price and Availability of S590-0546, 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 S590-0546 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S590-0546
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S590-0546
  • 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 S590-0546 available by request