SA31-4459 Screening compound: N-{3-[benzyl(ethyl)amino]propyl}-3-cyclopentyl-5-methyl-5H,6H,8H-[1,2,4]triazolo[3,4-c][1,4]oxazine-5-carboxamide

SA31-4459 Screening compound: N-{3-[benzyl(ethyl)amino]propyl}-3-cyclopentyl-5-methyl-5H,6H,8H-[1,2,4]triazolo[3,4-c][1,4]oxazine-5-carboxamide
SA31-4459 Screening compound: N-{3-[benzyl(ethyl)amino]propyl}-3-cyclopentyl-5-methyl-5H,6H,8H-[1,2,4]triazolo[3,4-c][1,4]oxazine-5-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound SA31-4459
N-{3-[benzyl(ethyl)amino]propyl}-3-cyclopentyl-5-methyl-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

SA31-4459

Molecular Formula

C24H35N5O2 (C24 H35 N5 O2)

Compound Name

N-{3-[benzyl(ethyl)amino]propyl}-3-cyclopentyl-5-methyl-5H,6H,8H-[1,2,4]triazolo[3,4-c][1,4]oxazine-5-carboxamide

IUPAC name

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

SMILES

CCN(CCCNC(C1(C)n2c(C3CCCC3)nnc2COC1)=O)Cc1ccccc1

InChI

InChI=1S/C24H35N5O2/c1-3-28(16-19-10-5-4-6-11-19)15-9-14-25-23(30)24(2)18-31-17-21-26-27-22(29(21)24)20-12-7-8-13-20/h4-6,10-11,20H,3,7-9,12-18H2,1-2H3,(H,25,30)/t24-/m0/s1

InChI Key

TVIBWPCPXGTHFG-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD32236144

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

425.57

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.513

Distribution Coefficient, logD

0.866

Water Solubility, LogSw

-2.59

Polar Surface Area

63.169

Acid Dissociation Constant (pKa)

13.85

Base Dissociation Constant (pKb)

9.04

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

62.50

SA31-4459 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)

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 SA31-4459 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SA31-4459?
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What is the minimum amount of SA31-4459 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SA31-4459
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SA31-4459
  • 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 SA31-4459 available by request