SA31-0076 Screening compound: 3,5-dimethyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]-5H,6H,8H-[1,2,4]triazolo[3,4-c][1,4]oxazine-5-carboxamide

SA31-0076 Screening compound: 3,5-dimethyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]-5H,6H,8H-[1,2,4]triazolo[3,4-c][1,4]oxazine-5-carboxamide
SA31-0076 Screening compound: 3,5-dimethyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]-5H,6H,8H-[1,2,4]triazolo[3,4-c][1,4]oxazine-5-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound SA31-0076
3,5-dimethyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]-5H,6H,8H-[1,2,4]triazolo[3,4-c][1,4]oxazine-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

SA31-0076

Molecular Formula

C20H28N6O2 (C20 H28 N6 O2)

Compound Name

3,5-dimethyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]-5H,6H,8H-[1,2,4]triazolo[3,4-c][1,4]oxazine-5-carboxamide

IUPAC name

35-dimethyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]-5H6H8H-[124]triazolo[34-c][14]oxazine-5-carboxamide

SMILES

CC(COC1)(C(NCCN(CC2)CCN2c2ccccc2)=O)n2c1nnc2C

InChI

InChI=1S/C20H28N6O2/c1-16-22-23-18-14-28-15-20(2,26(16)18)19(27)21-8-9-24-10-12-25(13-11-24)17-6-4-3-5-7-17/h3-7H,8-15H2,1-2H3,(H,21,27)/t20-/m0/s1

InChI Key

GMRHJSLVESXKME-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD32237176

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

384.48

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.008

Distribution Coefficient, logD

-0.104

Water Solubility, LogSw

-1.65

Polar Surface Area

67.216

Acid Dissociation Constant (pKa)

12.13

Base Dissociation Constant (pKb)

6.87

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

55.00

SA31-0076 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with SA31-0076 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SA31-0076?
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What is the minimum amount of SA31-0076 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SA31-0076
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SA31-0076
  • 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 SA31-0076 available by request