SA31-0297 Screening compound: N-{2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl}-5-methyl-3-(propan-2-yl)-5H,6H,8H-[1,2,4]triazolo[3,4-c][1,4]oxazine-5-carboxamide

SA31-0297 Screening compound: N-{2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl}-5-methyl-3-(propan-2-yl)-5H,6H,8H-[1,2,4]triazolo[3,4-c][1,4]oxazine-5-carboxamide
SA31-0297 Screening compound: N-{2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl}-5-methyl-3-(propan-2-yl)-5H,6H,8H-[1,2,4]triazolo[3,4-c][1,4]oxazine-5-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound SA31-0297
N-{2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl}-5-methyl-3-(propan-2-yl)-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

SA31-0297

Molecular Formula

C22H31ClN6O2 (C22 H31 ClN6 O2)

Compound Name

N-{2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl}-5-methyl-3-(propan-2-yl)-5H,6H,8H-[1,2,4]triazolo[3,4-c][1,4]oxazine-5-carboxamide

IUPAC name

N-{2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl}-5-methyl-3-(propan-2-yl)-5H6H8H-[124]triazolo[34-c][14]oxazine-5-carboxamide

SMILES

CC(C)c1nnc(COC2)n1C2(C)C(NCCN(CC1)CCN1c1cccc(Cl)c1)=O

InChI

InChI=1S/C22H31ClN6O2/c1-16(2)20-26-25-19-14-31-15-22(3,29(19)20)21(30)24-7-8-27-9-11-28(12-10-27)18-6-4-5-17(23)13-18/h4-6,13,16H,7-12,14-15H2,1-3H3,(H,24,30)/t22-/m0/s1

InChI Key

QAIIKGJTLUZPMG-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD32236138

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

446.98

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.901

Distribution Coefficient, logD

1.788

Water Solubility, LogSw

-2.85

Polar Surface Area

66.439

Acid Dissociation Constant (pKa)

12.13

Base Dissociation Constant (pKb)

6.87

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

59.09

SA31-0297 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Protein-Protein Interaction Library (218420 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 SA31-0297 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SA31-0297?
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What is the minimum amount of SA31-0297 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SA31-0297
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SA31-0297
  • 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 SA31-0297 available by request