S531-0085 Screening compound: N-(3-methylbutyl)-1-oxo-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-3-carboxamide

S531-0085 Screening compound: N-(3-methylbutyl)-1-oxo-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-3-carboxamide
S531-0085 Screening compound: N-(3-methylbutyl)-1-oxo-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S531-0085
N-(3-methylbutyl)-1-oxo-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-3-carboxamide

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

S531-0085

Molecular Formula

C13H19N3O2 (C13 H19 N3 O2)

Compound Name

N-(3-methylbutyl)-1-oxo-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-3-carboxamide

IUPAC name

N-(3-methylbutyl)-1-oxo-1H2H3H4H-pyrrolo[12-a]pyrazine-3-carboxamide

SMILES

CC(C)CCNC(C(Cn1c2ccc1)NC2=O)=O

InChI

InChI=1S/C13H19N3O2/c1-9(2)5-6-14-12(17)10-8-16-7-3-4-11(16)13(18)15-10/h3-4,7,9-10H,5-6,8H2,1-2H3,(H,14,17)(H,15,18)/t10-/m0/s1

InChI Key

GRVBRALADUIXNG-JTQLQIEISA-N

MDL Number (MFCD)

MFCD31973668

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

249.31

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.134

Distribution Coefficient, logD

1.134

Water Solubility, LogSw

-1.90

Polar Surface Area

52.629

Acid Dissociation Constant (pKa)

13.11

Base Dissociation Constant (pKb)

3.44

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

53.85

S531-0085 in Drug Discovery

Included in Screening Libraries

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Mimetics

References: we are preparing a list of scientific research reports with S531-0085 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S531-0085?
Check Price and Availability of S531-0085, 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 S531-0085 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S531-0085
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S531-0085
  • 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 S531-0085 available by request