SA31-0799 Screening compound: 3-cyclopentyl-5-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-5H,6H,8H-[1,2,4]triazolo[3,4-c][1,4]oxazine-5-carboxamide

SA31-0799 Screening compound: 3-cyclopentyl-5-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-5H,6H,8H-[1,2,4]triazolo[3,4-c][1,4]oxazine-5-carboxamide
SA31-0799 Screening compound: 3-cyclopentyl-5-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-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 SA31-0799
3-cyclopentyl-5-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-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

SA31-0799

Molecular Formula

C21H26N6O2 (C21 H26 N6 O2)

Compound Name

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

IUPAC name

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

SMILES

CC1(C(NCc2nc(cccc3)c3n2C)=O)n2c(C3CCCC3)nnc2COC1

InChI

InChI=1S/C21H26N6O2/c1-21(13-29-12-18-24-25-19(27(18)21)14-7-3-4-8-14)20(28)22-11-17-23-15-9-5-6-10-16(15)26(17)2/h5-6,9-10,14H,3-4,7-8,11-13H2,1-2H3,(H,22,28)/t21-/m0/s1

InChI Key

RKFZTIKVUYLAMH-NRFANRHFSA-N

MDL Number (MFCD)

MFCD32236882

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

394.48

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.025

Distribution Coefficient, logD

2.020

Water Solubility, LogSw

-2.30

Polar Surface Area

71.627

Acid Dissociation Constant (pKa)

10.11

Base Dissociation Constant (pKb)

5.39

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

52.38

SA31-0799 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 SA31-0799 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SA31-0799?
Check Price and Availability of SA31-0799, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of SA31-0799 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SA31-0799
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SA31-0799
  • 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 SA31-0799 available by request