SA31-0831 Screening compound: 3-cyclopentyl-N-[2-(2,4-dimethoxyphenyl)ethyl]-5-methyl-5H,6H,8H-[1,2,4]triazolo[3,4-c][1,4]oxazine-5-carboxamide

SA31-0831 Screening compound: 3-cyclopentyl-N-[2-(2,4-dimethoxyphenyl)ethyl]-5-methyl-5H,6H,8H-[1,2,4]triazolo[3,4-c][1,4]oxazine-5-carboxamide
SA31-0831 Screening compound: 3-cyclopentyl-N-[2-(2,4-dimethoxyphenyl)ethyl]-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 SA31-0831
3-cyclopentyl-N-[2-(2,4-dimethoxyphenyl)ethyl]-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

SA31-0831

Molecular Formula

C22H30N4O4 (C22 H30 N4 O4)

Compound Name

3-cyclopentyl-N-[2-(2,4-dimethoxyphenyl)ethyl]-5-methyl-5H,6H,8H-[1,2,4]triazolo[3,4-c][1,4]oxazine-5-carboxamide

IUPAC name

3-cyclopentyl-N-[2-(24-dimethoxyphenyl)ethyl]-5-methyl-5H6H8H-[124]triazolo[34-c][14]oxazine-5-carboxamide

SMILES

CC1(C(NCCc(ccc(OC)c2)c2OC)=O)n2c(C3CCCC3)nnc2COC1

InChI

InChI=1S/C22H30N4O4/c1-22(14-30-13-19-24-25-20(26(19)22)16-6-4-5-7-16)21(27)23-11-10-15-8-9-17(28-2)12-18(15)29-3/h8-9,12,16H,4-7,10-11,13-14H2,1-3H3,(H,23,27)/t22-/m0/s1

InChI Key

FKYNVYNFMBTFMS-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD32236981

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

414.5

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.382

Distribution Coefficient, logD

2.382

Water Solubility, LogSw

-2.81

Polar Surface Area

74.657

Acid Dissociation Constant (pKa)

12.71

Base Dissociation Constant (pKb)

3.75

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

59.09

SA31-0831 in Drug Discovery

Included in Screening Libraries

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

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

Protein-Protein Interaction Library (218420 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 SA31-0831 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SA31-0831?
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What is the minimum amount of SA31-0831 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SA31-0831
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SA31-0831
  • 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 SA31-0831 available by request