S031-0454 Screening compound: N-benzyl-1'-(thiophene-3-carbonyl)-1H-spiro[pyrido[2,3-b]pyrazine-2,3'-pyrrolidin]-3-amine

S031-0454 Screening compound: N-benzyl-1'-(thiophene-3-carbonyl)-1H-spiro[pyrido[2,3-b]pyrazine-2,3'-pyrrolidin]-3-amine
S031-0454 Screening compound: N-benzyl-1'-(thiophene-3-carbonyl)-1H-spiro[pyrido[2,3-b]pyrazine-2,3'-pyrrolidin]-3-amine alternative view

Chemical Structure Depiction of ChemDiv screening compound S031-0454
N-benzyl-1'-(thiophene-3-carbonyl)-1H-spiro[pyrido[2,3-b]pyrazine-2,3'-pyrrolidin]-3-amine

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

S031-0454

Molecular Formula

C22H21N5OS (C22 H21 N5 OS)

Compound Name

N-benzyl-1'-(thiophene-3-carbonyl)-1H-spiro[pyrido[2,3-b]pyrazine-2,3'-pyrrolidin]-3-amine

IUPAC name

N-benzyl-1'-(thiophene-3-carbonyl)-1H-spiro[pyrido[23-b]pyrazine-23'-pyrrolidin]-3-amine

SMILES

O=C(c1cscc1)N(CC1)CC11Nc(cccn2)c2N=C1NCc1ccccc1

InChI

InChI=1S/C22H21N5OS/c28-20(17-8-12-29-14-17)27-11-9-22(15-27)21(24-13-16-5-2-1-3-6-16)25-19-18(26-22)7-4-10-23-19/h1-8,10,12,14,26H,9,11,13,15H2,(H,23,24,25)/t22-/m0/s1

InChI Key

BUMYGQRODVOGMO-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD27617195

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

403.51

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.676

Distribution Coefficient, logD

0.964

Water Solubility, LogSw

-3.02

Polar Surface Area

59.626

Acid Dissociation Constant (pKa)

13.94

Base Dissociation Constant (pKb)

9.10

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.70

S031-0454 in Drug Discovery

Included in Screening Libraries

Antiviral HBV Library (10007 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

SmartTM Library (51161 compounds)

Spiro Library (21655 compounds)

TLR-8 ligands Library (674 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Female
  • Skin
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • Receptor's ligands
Structure:
  • Cyclic compounds
  • Cyclic compounds
Targets:
  • Others

References: we are preparing a list of scientific research reports with S031-0454 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S031-0454?
Check Price and Availability of S031-0454, 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 S031-0454 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S031-0454
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S031-0454
  • 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 S031-0454 available by request