S590-0111 Screening compound: 4-methoxy-N-({2-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl}methyl)benzamide

S590-0111 Screening compound: 4-methoxy-N-({2-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl}methyl)benzamide
S590-0111 Screening compound: 4-methoxy-N-({2-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl}methyl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S590-0111
4-methoxy-N-({2-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl}methyl)benzamide

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

S590-0111

Molecular Formula

C17H21N3O2 (C17 H21 N3 O2)

Compound Name

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

IUPAC name

4-methoxy-N-({2-methyl-1H2H3H4H-pyrrolo[12-a]pyrazin-3-yl}methyl)benzamide

SMILES

CN(C1)C(CNC(c(cc2)ccc2OC)=O)Cn2c1ccc2

InChI

InChI=1S/C17H21N3O2/c1-19-11-14-4-3-9-20(14)12-15(19)10-18-17(21)13-5-7-16(22-2)8-6-13/h3-9,15H,10-12H2,1-2H3,(H,18,21)/t15-/m0/s1

InChI Key

PXELUVKJDQWRON-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD31963086

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

299.37

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.377

Distribution Coefficient, logD

1.364

Water Solubility, LogSw

-2.07

Polar Surface Area

38.165

Acid Dissociation Constant (pKa)

12.45

Base Dissociation Constant (pKb)

5.88

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

35.29

S590-0111 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)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S590-0111 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S590-0111?
Check Price and Availability of S590-0111, 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 S590-0111 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S590-0111
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S590-0111
  • 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 S590-0111 available by request