S979-0262 Screening compound: N-(2-methoxyethyl)-3-methyl-4-(1-phenylcyclopropanecarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide

S979-0262 Screening compound: N-(2-methoxyethyl)-3-methyl-4-(1-phenylcyclopropanecarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide
S979-0262 Screening compound: N-(2-methoxyethyl)-3-methyl-4-(1-phenylcyclopropanecarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S979-0262
N-(2-methoxyethyl)-3-methyl-4-(1-phenylcyclopropanecarbonyl)-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

S979-0262

Molecular Formula

C24H28N2O4 (C24 H28 N2 O4)

Compound Name

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

IUPAC name

(3S)-N-(2-methoxyethyl)-3-methyl-4-(1-phenylcyclopropanecarbonyl)-2345-tetrahydro-14-benzoxazepine-7-carboxamide

SMILES

C[C@@H](COc(cc1)c(C2)cc1C(NCCOC)=O)N2C(C1(CC1)c1ccccc1)=O

InChI

InChI=1S/C24H28N2O4/c1-17-16-30-21-9-8-18(22(27)25-12-13-29-2)14-19(21)15-26(17)23(28)24(10-11-24)20-6-4-3-5-7-20/h3-9,14,17H,10-13,15-16H2,1-2H3,(H,25,27)/t17-/m1/s1

InChI Key

CTQBMPKJVSHHFV-QGZVFWFLSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

408.5

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.923

Distribution Coefficient, logD

2.923

Water Solubility, LogSw

-3.46

Polar Surface Area

57.734

Acid Dissociation Constant (pKa)

12.91

Base Dissociation Constant (pKb)

4.30

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

41.67

S979-0262 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 S979-0262 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S979-0262?
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What is the minimum amount of S979-0262 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S979-0262
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S979-0262
  • 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 S979-0262 available by request