S531-0395 Screening compound: 2-isobutyl-N~3~-{3-[(1-isopropyl-4-piperidyl)oxy]propyl}-1-oxo-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-3-carboxamide

S531-0395 Screening compound: 2-isobutyl-N~3~-{3-[(1-isopropyl-4-piperidyl)oxy]propyl}-1-oxo-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-3-carboxamide
S531-0395 Screening compound: 2-isobutyl-N~3~-{3-[(1-isopropyl-4-piperidyl)oxy]propyl}-1-oxo-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S531-0395
2-isobutyl-N~3~-{3-[(1-isopropyl-4-piperidyl)oxy]propyl}-1-oxo-1,2,3,4-tetrahydropyrrolo[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

S531-0395

Molecular Formula

C23H38N4O3 (C23 H38 N4 O3)

Compound Name

2-isobutyl-N~3~-{3-[(1-isopropyl-4-piperidyl)oxy]propyl}-1-oxo-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-3-carboxamide

IUPAC name

n/a

SMILES

CC(C)CN(C(Cn1c2ccc1)C(NCCCOC(CC1)CCN1C(C)C)=O)C2=O

InChI

InChI=1S/C23H38N4O3/c1-17(2)15-27-21(16-26-11-5-7-20(26)23(27)29)22(28)24-10-6-14-30-19-8-12-25(13-9-19)18(3)4/h5,7,11,17-19,21H,6,8-10,12-16H2,1-4H3,(H,24,28)/t21-/m0/s1

InChI Key

QRIWEHKZOIVVIJ-NRFANRHFSA-N

MDL Number (MFCD)

MFCD29008692

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

418.58

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.146

Distribution Coefficient, logD

-0.618

Water Solubility, LogSw

-2.53

Polar Surface Area

54.046

Acid Dissociation Constant (pKa)

14.96

Base Dissociation Constant (pKb)

10.16

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

73.90

S531-0395 in Drug Discovery

Included in Screening Libraries

Protein-Protein Interaction Library (218420 compounds)

Antibacterial Compounds Library (13827 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
Therapeutical areas:
  • Infections
  • Immune system
  • animal
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S531-0395 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S531-0395?
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What is the minimum amount of S531-0395 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S531-0395
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S531-0395
  • 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 S531-0395 available by request