SA31-0827 Screening compound: 3-cyclopentyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-5H,6H,8H-[1,2,4]triazolo[3,4-c][1,4]oxazine-5-carboxamide

SA31-0827 Screening compound: 3-cyclopentyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-5H,6H,8H-[1,2,4]triazolo[3,4-c][1,4]oxazine-5-carboxamide
SA31-0827 Screening compound: 3-cyclopentyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-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 SA31-0827
3-cyclopentyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-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

SA31-0827

Molecular Formula

C18H25N5O3 (C18 H25 N5 O3)

Compound Name

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

IUPAC name

3-cyclopentyl-N-[(35-dimethyl-12-oxazol-4-yl)methyl]-5-methyl-5H6H8H-[124]triazolo[34-c][14]oxazine-5-carboxamide

SMILES

CC1(C(NCc2c(C)onc2C)=O)n2c(C3CCCC3)nnc2COC1

InChI

InChI=1S/C18H25N5O3/c1-11-14(12(2)26-22-11)8-19-17(24)18(3)10-25-9-15-20-21-16(23(15)18)13-6-4-5-7-13/h13H,4-10H2,1-3H3,(H,19,24)/t18-/m0/s1

InChI Key

SLFOIBMWGXWCAA-SFHVURJKSA-N

MDL Number (MFCD)

MFCD32236889

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

359.43

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.511

Distribution Coefficient, logD

1.511

Water Solubility, LogSw

-1.74

Polar Surface Area

81.679

Acid Dissociation Constant (pKa)

11.90

Base Dissociation Constant (pKb)

5.55

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

66.67

SA31-0827 in Drug Discovery

Included in Screening Libraries

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)

MCE-18 Trends in Medicinal Chemistry (51288 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 SA31-0827 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SA31-0827?
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What is the minimum amount of SA31-0827 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SA31-0827
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SA31-0827
  • 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 SA31-0827 available by request