SA31-0303 Screening compound: N-{2-[benzyl(ethyl)amino]ethyl}-5-methyl-3-(propan-2-yl)-5H,6H,8H-[1,2,4]triazolo[3,4-c][1,4]oxazine-5-carboxamide

SA31-0303 Screening compound: N-{2-[benzyl(ethyl)amino]ethyl}-5-methyl-3-(propan-2-yl)-5H,6H,8H-[1,2,4]triazolo[3,4-c][1,4]oxazine-5-carboxamide
SA31-0303 Screening compound: N-{2-[benzyl(ethyl)amino]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 SA31-0303
N-{2-[benzyl(ethyl)amino]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

SA31-0303

Molecular Formula

C21H31N5O2 (C21 H31 N5 O2)

Compound Name

N-{2-[benzyl(ethyl)amino]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-[benzyl(ethyl)amino]ethyl}-5-methyl-3-(propan-2-yl)-5H6H8H-[124]triazolo[34-c][14]oxazine-5-carboxamide

SMILES

CCN(CCNC(C1(C)n2c(C(C)C)nnc2COC1)=O)Cc1ccccc1

InChI

InChI=1S/C21H31N5O2/c1-5-25(13-17-9-7-6-8-10-17)12-11-22-20(27)21(4)15-28-14-18-23-24-19(16(2)3)26(18)21/h6-10,16H,5,11-15H2,1-4H3,(H,22,27)/t21-/m0/s1

InChI Key

NWAVTFVWEBIGND-NRFANRHFSA-N

MDL Number (MFCD)

MFCD32236228

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

385.51

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.739

Distribution Coefficient, logD

1.000

Water Solubility, LogSw

-2.14

Polar Surface Area

62.882

Acid Dissociation Constant (pKa)

12.13

Base Dissociation Constant (pKb)

8.05

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

57.14

SA31-0303 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)

Soluble Diversity Library (15920 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 SA31-0303 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SA31-0303?
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What is the minimum amount of SA31-0303 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SA31-0303
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SA31-0303
  • 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 SA31-0303 available by request