S582-0168 Screening compound: 1-ethyl-N~5~-[(2-isobutyl-1-oxo-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-3-yl)methyl]-1H-pyrazole-5-carboxamide

S582-0168 Screening compound: 1-ethyl-N~5~-[(2-isobutyl-1-oxo-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-3-yl)methyl]-1H-pyrazole-5-carboxamide
S582-0168 Screening compound: 1-ethyl-N~5~-[(2-isobutyl-1-oxo-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-3-yl)methyl]-1H-pyrazole-5-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S582-0168
1-ethyl-N~5~-[(2-isobutyl-1-oxo-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-3-yl)methyl]-1H-pyrazole-5-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

S582-0168

Molecular Formula

C18H25N5O2 (C18 H25 N5 O2)

Compound Name

1-ethyl-N~5~-[(2-isobutyl-1-oxo-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-3-yl)methyl]-1H-pyrazole-5-carboxamide

IUPAC name

1-ethyl-N-{[2-(2-methylpropyl)-1-oxo-1H2H3H4H-pyrrolo[12-a]pyrazin-3-yl]methyl}-1H-pyrazole-5-carboxamide

SMILES

CCn1nccc1C(NCC(Cn1c2ccc1)N(CC(C)C)C2=O)=O

InChI

InChI=1S/C18H25N5O2/c1-4-23-15(7-8-20-23)17(24)19-10-14-12-21-9-5-6-16(21)18(25)22(14)11-13(2)3/h5-9,13-14H,4,10-12H2,1-3H3,(H,19,24)/t14-/m0/s1

InChI Key

GLIKLQCJVJVTOB-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD29011308

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

343.43

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.616

Distribution Coefficient, logD

1.616

Water Solubility, LogSw

-2.15

Polar Surface Area

56.258

Acid Dissociation Constant (pKa)

13.35

Base Dissociation Constant (pKb)

0.99

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

S582-0168 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S582-0168 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S582-0168?
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What is the minimum amount of S582-0168 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S582-0168
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S582-0168
  • 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 S582-0168 available by request