SA31-4462 Screening compound: 3-cyclopentyl-5-methyl-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-5H,6H,8H-[1,2,4]triazolo[3,4-c][1,4]oxazine-5-carboxamide

SA31-4462 Screening compound: 3-cyclopentyl-5-methyl-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-5H,6H,8H-[1,2,4]triazolo[3,4-c][1,4]oxazine-5-carboxamide
SA31-4462 Screening compound: 3-cyclopentyl-5-methyl-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-5H,6H,8H-[1,2,4]triazolo[3,4-c][1,4]oxazine-5-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound SA31-4462
3-cyclopentyl-5-methyl-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-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

SA31-4462

Molecular Formula

C24H33N5O2 (C24 H33 N5 O2)

Compound Name

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

IUPAC name

3-cyclopentyl-5-methyl-N-[3-(1234-tetrahydroquinolin-1-yl)propyl]-5H6H8H-[124]triazolo[34-c][14]oxazine-5-carboxamide

SMILES

CC1(C(NCCCN(CCC2)c3c2cccc3)=O)n2c(C3CCCC3)nnc2COC1

InChI

InChI=1S/C24H33N5O2/c1-24(17-31-16-21-26-27-22(29(21)24)19-9-2-3-10-19)23(30)25-13-7-15-28-14-6-11-18-8-4-5-12-20(18)28/h4-5,8,12,19H,2-3,6-7,9-11,13-17H2,1H3,(H,25,30)/t24-/m0/s1

InChI Key

XTIAZXIGRUMOCI-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD32236233

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

423.56

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.941

Distribution Coefficient, logD

2.885

Water Solubility, LogSw

-3.25

Polar Surface Area

62.295

Acid Dissociation Constant (pKa)

13.28

Base Dissociation Constant (pKb)

7.77

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

62.50

SA31-4462 in Drug Discovery

Included in Screening Libraries

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 SA31-4462 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SA31-4462?
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What is the minimum amount of SA31-4462 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SA31-4462
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SA31-4462
  • 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 SA31-4462 available by request