S979-0431 Screening compound: 2-(3-METHOXYPHENYL)-1-[3-METHYL-7-(MORPHOLINE-4-CARBONYL)-2,3,4,5-TETRAHYDRO-1,4-BENZOXAZEPIN-4-YL]ETHAN-1-ONE

S979-0431 Screening compound: 2-(3-METHOXYPHENYL)-1-[3-METHYL-7-(MORPHOLINE-4-CARBONYL)-2,3,4,5-TETRAHYDRO-1,4-BENZOXAZEPIN-4-YL]ETHAN-1-ONE
S979-0431 Screening compound: 2-(3-METHOXYPHENYL)-1-[3-METHYL-7-(MORPHOLINE-4-CARBONYL)-2,3,4,5-TETRAHYDRO-1,4-BENZOXAZEPIN-4-YL]ETHAN-1-ONE alternative view

Chemical Structure Depiction of ChemDiv screening compound S979-0431
2-(3-METHOXYPHENYL)-1-[3-METHYL-7-(MORPHOLINE-4-CARBONYL)-2,3,4,5-TETRAHYDRO-1,4-BENZOXAZEPIN-4-YL]ETHAN-1-ONE

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

S979-0431

Molecular Formula

C24H28N2O5 (C24 H28 N2 O5)

Compound Name

2-(3-METHOXYPHENYL)-1-[3-METHYL-7-(MORPHOLINE-4-CARBONYL)-2,3,4,5-TETRAHYDRO-1,4-BENZOXAZEPIN-4-YL]ETHAN-1-ONE

IUPAC name

n/a

SMILES

C[C@@H](COc(cc1)c(C2)cc1C(N1CCOCC1)=O)N2C(Cc1cc(OC)ccc1)=O

InChI

InChI=1S/C24H28N2O5/c1-17-16-31-22-7-6-19(24(28)25-8-10-30-11-9-25)14-20(22)15-26(17)23(27)13-18-4-3-5-21(12-18)29-2/h3-7,12,14,17H,8-11,13,15-16H2,1-2H3/t17-/m1/s1

InChI Key

QXBUERWOQJMNKU-QGZVFWFLSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

424.5

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.499

Distribution Coefficient, logD

2.499

Water Solubility, LogSw

-2.72

Polar Surface Area

56.187

Acid Dissociation Constant (pKa)

18.21

Base Dissociation Constant (pKb)

-1.55

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

41.67

S979-0431 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)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with S979-0431 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S979-0431?
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What is the minimum amount of S979-0431 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S979-0431
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S979-0431
  • 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 S979-0431 available by request