S590-0064 Screening compound: 1-cyclohexyl-3-({2-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl}methyl)urea

S590-0064 Screening compound: 1-cyclohexyl-3-({2-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl}methyl)urea
S590-0064 Screening compound: 1-cyclohexyl-3-({2-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl}methyl)urea alternative view

Chemical Structure Depiction of ChemDiv screening compound S590-0064
1-cyclohexyl-3-({2-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl}methyl)urea

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

S590-0064

Molecular Formula

C16H26N4O (C16 H26 N4 O)

Compound Name

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

IUPAC name

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

SMILES

CN(C1)C(CNC(NC2CCCCC2)=O)Cn2c1ccc2

InChI

InChI=1S/C16H26N4O/c1-19-11-14-8-5-9-20(14)12-15(19)10-17-16(21)18-13-6-3-2-4-7-13/h5,8-9,13,15H,2-4,6-7,10-12H2,1H3,(H2,17,18,21)/t15-/m0/s1

InChI Key

CEEIVDVEEAKOLH-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD30463001

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

290.41

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.730

Distribution Coefficient, logD

0.583

Water Solubility, LogSw

-2.24

Polar Surface Area

40.881

Acid Dissociation Constant (pKa)

15.20

Base Dissociation Constant (pKb)

8.51

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

68.75

S590-0064 in Drug Discovery

Included in Screening Libraries

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

3D-Fragment Library (4274 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

Structure:
  • 3D
  • 3D
  • Fragments
  • Cyclic compounds
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with S590-0064 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S590-0064?
Check Price and Availability of S590-0064, 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 S590-0064 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S590-0064
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S590-0064
  • 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 S590-0064 available by request