SA31-0306 Screening compound: N-[3-(1H-1,3-benzodiazol-2-yl)propyl]-5-methyl-3-(propan-2-yl)-5H,6H,8H-[1,2,4]triazolo[3,4-c][1,4]oxazine-5-carboxamide

SA31-0306 Screening compound: N-[3-(1H-1,3-benzodiazol-2-yl)propyl]-5-methyl-3-(propan-2-yl)-5H,6H,8H-[1,2,4]triazolo[3,4-c][1,4]oxazine-5-carboxamide
SA31-0306 Screening compound: N-[3-(1H-1,3-benzodiazol-2-yl)propyl]-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 SA31-0306
N-[3-(1H-1,3-benzodiazol-2-yl)propyl]-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

SA31-0306

Molecular Formula

C20H26N6O2 (C20 H26 N6 O2)

Compound Name

N-[3-(1H-1,3-benzodiazol-2-yl)propyl]-5-methyl-3-(propan-2-yl)-5H,6H,8H-[1,2,4]triazolo[3,4-c][1,4]oxazine-5-carboxamide

IUPAC name

N-[3-(1H-13-benzodiazol-2-yl)propyl]-5-methyl-3-(propan-2-yl)-5H6H8H-[124]triazolo[34-c][14]oxazine-5-carboxamide

SMILES

CC(C)c1nnc(COC2)n1C2(C)C(NCCCc1nc(cccc2)c2[nH]1)=O

InChI

InChI=1S/C20H26N6O2/c1-13(2)18-25-24-17-11-28-12-20(3,26(17)18)19(27)21-10-6-9-16-22-14-7-4-5-8-15(14)23-16/h4-5,7-8,13H,6,9-12H2,1-3H3,(H,21,27)(H,22,23)/t20-/m0/s1

InChI Key

SZYZGTOFALUCIH-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD32236229

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

382.47

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

1.658

Distribution Coefficient, logD

1.650

Water Solubility, LogSw

-2.03

Polar Surface Area

79.478

Acid Dissociation Constant (pKa)

13.54

Base Dissociation Constant (pKb)

5.65

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

SA31-0306 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 SA31-0306 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SA31-0306?
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What is the minimum amount of SA31-0306 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SA31-0306
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SA31-0306
  • 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 SA31-0306 available by request