S590-0646 Screening compound: N-({2-benzyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl}methyl)-2-cyclopentylacetamide

S590-0646 Screening compound: N-({2-benzyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl}methyl)-2-cyclopentylacetamide
S590-0646 Screening compound: N-({2-benzyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl}methyl)-2-cyclopentylacetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S590-0646
N-({2-benzyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl}methyl)-2-cyclopentylacetamide

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

S590-0646

Molecular Formula

C22H29N3O (C22 H29 N3 O)

Compound Name

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

IUPAC name

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

SMILES

O=C(CC1CCCC1)NCC1N(Cc2ccccc2)Cc2cccn2C1

InChI

InChI=1S/C22H29N3O/c26-22(13-18-7-4-5-8-18)23-14-21-17-24-12-6-11-20(24)16-25(21)15-19-9-2-1-3-10-19/h1-3,6,9-12,18,21H,4-5,7-8,13-17H2,(H,23,26)/t21-/m0/s1

InChI Key

VNACBLGSSFYJNR-NRFANRHFSA-N

MDL Number (MFCD)

MFCD31985684

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

351.49

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.081

Distribution Coefficient, logD

3.073

Water Solubility, LogSw

-3.21

Polar Surface Area

30.980

Acid Dissociation Constant (pKa)

13.26

Base Dissociation Constant (pKb)

5.66

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

S590-0646 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)

CNS BBB Library (22607 compounds)

Protein-Protein Interaction Library (218420 compounds)

Anti-HIV1 Library (19540 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Cyclic compounds
Therapeutical areas:
  • Nervous system
  • Antiviral
  • Infections
  • Immune system
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with S590-0646 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S590-0646?
Check Price and Availability of S590-0646, 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 S590-0646 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S590-0646
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S590-0646
  • 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 S590-0646 available by request