S590-0612 Screening compound: N-({2-benzyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl}methyl)cyclopentanecarboxamide

S590-0612 Screening compound: N-({2-benzyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl}methyl)cyclopentanecarboxamide
S590-0612 Screening compound: N-({2-benzyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl}methyl)cyclopentanecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S590-0612
N-({2-benzyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl}methyl)cyclopentanecarboxamide

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

S590-0612

Molecular Formula

C21H27N3O (C21 H27 N3 O)

Compound Name

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

IUPAC name

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

SMILES

O=C(C1CCCC1)NCC1N(Cc2ccccc2)Cc2cccn2C1

InChI

InChI=1S/C21H27N3O/c25-21(18-9-4-5-10-18)22-13-20-16-23-12-6-11-19(23)15-24(20)14-17-7-2-1-3-8-17/h1-3,6-8,11-12,18,20H,4-5,9-10,13-16H2,(H,22,25)/t20-/m0/s1

InChI Key

OQNGLVRTMFGEEU-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD31985154

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

337.46

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.176

Distribution Coefficient, logD

3.166

Water Solubility, LogSw

-3.06

Polar Surface Area

31.193

Acid Dissociation Constant (pKa)

13.01

Base Dissociation Constant (pKb)

5.74

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

47.62

S590-0612 in Drug Discovery

Included in Screening Libraries

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

CNS BBB Library (22607 compounds)

Neurotransmitter Transporter Inhibitors Library (11024 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Nervous system
Targets:
  • GPCR
  • Ion Channels
Mechanism of action:
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S590-0612 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S590-0612?
Check Price and Availability of S590-0612, 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 S590-0612 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S590-0612
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S590-0612
  • 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 S590-0612 available by request