S979-0251 Screening compound: N-(2-methoxyethyl)-3-methyl-4-(2-phenoxyacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide

S979-0251 Screening compound: N-(2-methoxyethyl)-3-methyl-4-(2-phenoxyacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide
S979-0251 Screening compound: N-(2-methoxyethyl)-3-methyl-4-(2-phenoxyacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S979-0251
N-(2-methoxyethyl)-3-methyl-4-(2-phenoxyacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-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

S979-0251

Molecular Formula

C22H26N2O5 (C22 H26 N2 O5)

Compound Name

N-(2-methoxyethyl)-3-methyl-4-(2-phenoxyacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide

IUPAC name

(3S)-N-(2-methoxyethyl)-3-methyl-4-(2-phenoxyacetyl)-2345-tetrahydro-14-benzoxazepine-7-carboxamide

SMILES

C[C@@H](COc(cc1)c(C2)cc1C(NCCOC)=O)N2C(COc1ccccc1)=O

InChI

InChI=1S/C22H26N2O5/c1-16-14-29-20-9-8-17(22(26)23-10-11-27-2)12-18(20)13-24(16)21(25)15-28-19-6-4-3-5-7-19/h3-9,12,16H,10-11,13-15H2,1-2H3,(H,23,26)/t16-/m1/s1

InChI Key

TZWLCNLSBWNSGN-MRXNPFEDSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

398.46

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.403

Distribution Coefficient, logD

2.403

Water Solubility, LogSw

-3.00

Polar Surface Area

64.454

Acid Dissociation Constant (pKa)

12.91

Base Dissociation Constant (pKb)

-1.31

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

36.36

S979-0251 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)

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 S979-0251 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S979-0251?
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What is the minimum amount of S979-0251 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S979-0251
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S979-0251
  • 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 S979-0251 available by request