S582-0003 Screening compound: 5-METHYL-N-[(2-METHYL-1-OXO-1,2,3,4-TETRAHYDROPYRROLO[1,2-A]PYRAZIN-3-YL)METHYL]-4-(PHENOXYMETHYL)-3-ISOXAZOLECARBOXAMIDE

S582-0003 Screening compound: 5-METHYL-N-[(2-METHYL-1-OXO-1,2,3,4-TETRAHYDROPYRROLO[1,2-A]PYRAZIN-3-YL)METHYL]-4-(PHENOXYMETHYL)-3-ISOXAZOLECARBOXAMIDE
S582-0003 Screening compound: 5-METHYL-N-[(2-METHYL-1-OXO-1,2,3,4-TETRAHYDROPYRROLO[1,2-A]PYRAZIN-3-YL)METHYL]-4-(PHENOXYMETHYL)-3-ISOXAZOLECARBOXAMIDE alternative view

Chemical Structure Depiction of ChemDiv screening compound S582-0003
5-METHYL-N-[(2-METHYL-1-OXO-1,2,3,4-TETRAHYDROPYRROLO[1,2-A]PYRAZIN-3-YL)METHYL]-4-(PHENOXYMETHYL)-3-ISOXAZOLECARBOXAMIDE

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

S582-0003

Molecular Formula

C21H22N4O4 (C21 H22 N4 O4)

Compound Name

5-METHYL-N-[(2-METHYL-1-OXO-1,2,3,4-TETRAHYDROPYRROLO[1,2-A]PYRAZIN-3-YL)METHYL]-4-(PHENOXYMETHYL)-3-ISOXAZOLECARBOXAMIDE

IUPAC name

n/a

SMILES

Cc1c(COc2ccccc2)c(C(NCC(Cn2c3ccc2)N(C)C3=O)=O)no1

InChI

InChI=1S/C21H22N4O4/c1-14-17(13-28-16-7-4-3-5-8-16)19(23-29-14)20(26)22-11-15-12-25-10-6-9-18(25)21(27)24(15)2/h3-10,15H,11-13H2,1-2H3,(H,22,26)/t15-/m0/s1

InChI Key

IBFVLGJTYTVALC-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD29011186

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

394.43

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.772

Distribution Coefficient, logD

1.772

Water Solubility, LogSw

-1.99

Polar Surface Area

72.394

Acid Dissociation Constant (pKa)

13.54

Base Dissociation Constant (pKb)

-2.89

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.60

S582-0003 in Drug Discovery

Included in Screening Libraries

Antifungal Library (16415 compounds)

GPCR Targeted Library (31838 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Agro:
  • Agro
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S582-0003 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S582-0003?
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What is the minimum amount of S582-0003 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S582-0003
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S582-0003
  • 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 S582-0003 available by request