SA31-1591 Screening compound: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-5-methyl-3-(propan-2-yl)-5H,6H,8H-[1,2,4]triazolo[3,4-c][1,4]oxazine-5-carboxamide

SA31-1591 Screening compound: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-5-methyl-3-(propan-2-yl)-5H,6H,8H-[1,2,4]triazolo[3,4-c][1,4]oxazine-5-carboxamide
SA31-1591 Screening compound: N-[2-(5-methoxy-1H-indol-3-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 SA31-1591
N-[2-(5-methoxy-1H-indol-3-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

SA31-1591

Molecular Formula

C21H27N5O3 (C21 H27 N5 O3)

Compound Name

N-[2-(5-methoxy-1H-indol-3-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-(5-methoxy-1H-indol-3-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(NCCc1c[nH]c(cc2)c1cc2OC)=O

InChI

InChI=1S/C21H27N5O3/c1-13(2)19-25-24-18-11-29-12-21(3,26(18)19)20(27)22-8-7-14-10-23-17-6-5-15(28-4)9-16(14)17/h5-6,9-10,13,23H,7-8,11-12H2,1-4H3,(H,22,27)/t21-/m0/s1

InChI Key

ITESCHJTEVYGHT-NRFANRHFSA-N

MDL Number (MFCD)

MFCD32237385

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

397.48

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.818

Distribution Coefficient, logD

1.817

Water Solubility, LogSw

-2.18

Polar Surface Area

76.610

Acid Dissociation Constant (pKa)

12.65

Base Dissociation Constant (pKb)

4.57

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

47.62

SA31-1591 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

CNS Targets (44014 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

Therapeutical areas:
  • Nervous system
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with SA31-1591 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SA31-1591?
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What is the minimum amount of SA31-1591 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SA31-1591
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SA31-1591
  • 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 SA31-1591 available by request