S353-0586 Screening compound: 1-[6-(4-methylphenyl)-4H,6H,7H-[1,2,3]triazolo[4,3-c][1,4]oxazine-3-carbonyl]-N-[2-(4-methylphenyl)ethyl]piperidine-4-carboxamide

S353-0586 Screening compound: 1-[6-(4-methylphenyl)-4H,6H,7H-[1,2,3]triazolo[4,3-c][1,4]oxazine-3-carbonyl]-N-[2-(4-methylphenyl)ethyl]piperidine-4-carboxamide
S353-0586 Screening compound: 1-[6-(4-methylphenyl)-4H,6H,7H-[1,2,3]triazolo[4,3-c][1,4]oxazine-3-carbonyl]-N-[2-(4-methylphenyl)ethyl]piperidine-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S353-0586
1-[6-(4-methylphenyl)-4H,6H,7H-[1,2,3]triazolo[4,3-c][1,4]oxazine-3-carbonyl]-N-[2-(4-methylphenyl)ethyl]piperidine-4-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

S353-0586

Molecular Formula

C28H33N5O3 (C28 H33 N5 O3)

Compound Name

1-[6-(4-methylphenyl)-4H,6H,7H-[1,2,3]triazolo[4,3-c][1,4]oxazine-3-carbonyl]-N-[2-(4-methylphenyl)ethyl]piperidine-4-carboxamide

IUPAC name

1-[6-(4-methylphenyl)-4H6H7H-[123]triazolo[43-c][14]oxazine-3-carbonyl]-N-[2-(4-methylphenyl)ethyl]piperidine-4-carboxamide

SMILES

Cc1ccc(CCNC(C(CC2)CCN2C(c2c(COC(C3)c4ccc(C)cc4)n3nn2)=O)=O)cc1

InChI

InChI=1S/C28H33N5O3/c1-19-3-7-21(8-4-19)11-14-29-27(34)23-12-15-32(16-13-23)28(35)26-24-18-36-25(17-33(24)31-30-26)22-9-5-20(2)6-10-22/h3-10,23,25H,11-18H2,1-2H3,(H,29,34)/t25-/m1/s1

InChI Key

FPFPCUNGHGJPCE-RUZDIDTESA-N

MDL Number (MFCD)

MFCD29032619

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

487.6

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.552

Distribution Coefficient, logD

2.552

Water Solubility, LogSw

-2.77

Polar Surface Area

75.663

Acid Dissociation Constant (pKa)

13.94

Base Dissociation Constant (pKb)

0.27

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

42.90

S353-0586 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with S353-0586 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S353-0586?
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What is the minimum amount of S353-0586 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S353-0586
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S353-0586
  • 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 S353-0586 available by request