SA31-0080 Screening compound: 3,5-dimethyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-5H,6H,8H-[1,2,4]triazolo[3,4-c][1,4]oxazine-5-carboxamide

SA31-0080 Screening compound: 3,5-dimethyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-5H,6H,8H-[1,2,4]triazolo[3,4-c][1,4]oxazine-5-carboxamide
SA31-0080 Screening compound: 3,5-dimethyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}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 SA31-0080
3,5-dimethyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}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

SA31-0080

Molecular Formula

C22H31N5O2 (C22 H31 N5 O2)

Compound Name

3,5-dimethyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-5H,6H,8H-[1,2,4]triazolo[3,4-c][1,4]oxazine-5-carboxamide

IUPAC name

35-dimethyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-5H6H8H-[124]triazolo[34-c][14]oxazine-5-carboxamide

SMILES

CC(COC1)(C(NCC2CCN(Cc3c(C)cccc3)CC2)=O)n2c1nnc2C

InChI

InChI=1S/C22H31N5O2/c1-16-6-4-5-7-19(16)13-26-10-8-18(9-11-26)12-23-21(28)22(3)15-29-14-20-25-24-17(2)27(20)22/h4-7,18H,8-15H2,1-3H3,(H,23,28)/t22-/m0/s1

InChI Key

LBVHUVFKWVJIDZ-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD32237178

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

397.52

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.601

Distribution Coefficient, logD

-0.368

Water Solubility, LogSw

-2.17

Polar Surface Area

63.864

Acid Dissociation Constant (pKa)

12.93

Base Dissociation Constant (pKb)

9.36

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

59.09

SA31-0080 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

CNS MPO Library (28609 compounds)

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

Protein-Protein Interaction Library (218420 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 SA31-0080 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SA31-0080?
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What is the minimum amount of SA31-0080 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SA31-0080
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SA31-0080
  • 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 SA31-0080 available by request