S352-0048 Screening compound: 1-(4-{6-phenyl-4H,6H,7H-[1,2,3]triazolo[4,3-c][1,4]oxazine-3-carbonyl}piperazin-1-yl)-2-(thiophen-3-yl)ethan-1-one

S352-0048 Screening compound: 1-(4-{6-phenyl-4H,6H,7H-[1,2,3]triazolo[4,3-c][1,4]oxazine-3-carbonyl}piperazin-1-yl)-2-(thiophen-3-yl)ethan-1-one
S352-0048 Screening compound: 1-(4-{6-phenyl-4H,6H,7H-[1,2,3]triazolo[4,3-c][1,4]oxazine-3-carbonyl}piperazin-1-yl)-2-(thiophen-3-yl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S352-0048
1-(4-{6-phenyl-4H,6H,7H-[1,2,3]triazolo[4,3-c][1,4]oxazine-3-carbonyl}piperazin-1-yl)-2-(thiophen-3-yl)ethan-1-one

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

S352-0048

Molecular Formula

C22H23N5O3S (C22 H23 N5 O3 S)

Compound Name

1-(4-{6-phenyl-4H,6H,7H-[1,2,3]triazolo[4,3-c][1,4]oxazine-3-carbonyl}piperazin-1-yl)-2-(thiophen-3-yl)ethan-1-one

IUPAC name

1-(4-{6-phenyl-4H6H7H-[123]triazolo[43-c][14]oxazine-3-carbonyl}piperazin-1-yl)-2-(thiophen-3-yl)ethan-1-one

SMILES

O=C(Cc1cscc1)N(CC1)CCN1C(c1c(COC(C2)c3ccccc3)n2nn1)=O

InChI

InChI=1S/C22H23N5O3S/c28-20(12-16-6-11-31-15-16)25-7-9-26(10-8-25)22(29)21-18-14-30-19(13-27(18)24-23-21)17-4-2-1-3-5-17/h1-6,11,15,19H,7-10,12-14H2/t19-/m1/s1

InChI Key

WCJMSUMFPHVDPY-LJQANCHMSA-N

MDL Number (MFCD)

MFCD29032464

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

437.52

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.353

Distribution Coefficient, logD

1.353

Water Solubility, LogSw

-1.87

Polar Surface Area

68.355

Acid Dissociation Constant (pKa)

19.03

Base Dissociation Constant (pKb)

-2.28

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

36.40

S352-0048 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Antiviral Library (67538 compounds)

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

KRAS-Targeted Library (16000 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)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
  • Mimetics
  • Cyclic compounds
  • Mimetics

References: we are preparing a list of scientific research reports with S352-0048 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S352-0048?
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What is the minimum amount of S352-0048 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S352-0048
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S352-0048
  • 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 S352-0048 available by request