S590-0066 Screening compound: 3-({2-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl}methyl)-1-phenylurea

S590-0066 Screening compound: 3-({2-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl}methyl)-1-phenylurea
S590-0066 Screening compound: 3-({2-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl}methyl)-1-phenylurea alternative view

Chemical Structure Depiction of ChemDiv screening compound S590-0066
3-({2-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl}methyl)-1-phenylurea

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

S590-0066

Molecular Formula

C16H20N4O (C16 H20 N4 O)

Compound Name

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

IUPAC name

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

SMILES

CN(C1)C(CNC(Nc2ccccc2)=O)Cn2c1ccc2

InChI

InChI=1S/C16H20N4O/c1-19-11-14-8-5-9-20(14)12-15(19)10-17-16(21)18-13-6-3-2-4-7-13/h2-9,15H,10-12H2,1H3,(H2,17,18,21)/t15-/m0/s1

InChI Key

CGLMMSJKXSFWTC-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD30463002

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

284.36

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

1.697

Distribution Coefficient, logD

1.037

Water Solubility, LogSw

-2.10

Polar Surface Area

39.833

Acid Dissociation Constant (pKa)

13.82

Base Dissociation Constant (pKb)

7.95

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.25

S590-0066 in Drug Discovery

Included in Screening Libraries

3D-Fragment Library (4274 compounds)

Bcl2-PPI Inhibitors Library (12246 compounds)

CNS BBB Library (22607 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Ion Channels Focused Library (26372 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S590-0066 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S590-0066?
Check Price and Availability of S590-0066, 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 S590-0066 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S590-0066
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S590-0066
  • 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 S590-0066 available by request