S531-0806 Screening compound: 1-oxo-2-[(pyridin-3-yl)methyl]-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-3-carboxylic acid

S531-0806 Screening compound: 1-oxo-2-[(pyridin-3-yl)methyl]-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-3-carboxylic acid
S531-0806 Screening compound: 1-oxo-2-[(pyridin-3-yl)methyl]-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-3-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound S531-0806
1-oxo-2-[(pyridin-3-yl)methyl]-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-3-carboxylic acid

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

S531-0806

Molecular Formula

C14H13N3O3 (C14 H13 N3 O3)

Compound Name

1-oxo-2-[(pyridin-3-yl)methyl]-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-3-carboxylic acid

IUPAC name

1-oxo-2-[(pyridin-3-yl)methyl]-1H2H3H4H-pyrrolo[12-a]pyrazine-3-carboxylic acid

SMILES

OC(C(Cn1c2ccc1)N(Cc1cnccc1)C2=O)=O

InChI

InChI=1S/C14H13N3O3/c18-13-11-4-2-6-16(11)9-12(14(19)20)17(13)8-10-3-1-5-15-7-10/h1-7,12H,8-9H2,(H,19,20)/t12-/m0/s1

InChI Key

HUSWTSBERMBCBP-LBPRGKRZSA-N

MDL Number (MFCD)

MFCD28897675

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

271.28

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

-0.123

Distribution Coefficient, logD

-3.662

Water Solubility, LogSw

-0.45

Polar Surface Area

56.458

Acid Dissociation Constant (pKa)

3.86

Base Dissociation Constant (pKb)

2.53

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

21.43

S531-0806 in Drug Discovery

Included in Screening Libraries

3D-Fragment Library (4274 compounds)

3D-Pharmacophore Based Diversity Library (49813 compounds)

Integrin Receptors Targeted library (1715 compounds)

Protein-Protein Interaction Library (218420 compounds)

Soluble Diversity Library (15920 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Fragments
  • Cyclic compounds
  • Mimetics
Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
  • Immune system
Targets:
  • Others
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with S531-0806 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S531-0806?
Check Price and Availability of S531-0806, 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 S531-0806 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S531-0806
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S531-0806
  • 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 S531-0806 available by request