S978-1216 Screening compound: N-cyclopropyl-N-({(3S)-3-methyl-4-[2-(4-methylphenyl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)methanesulfonamide

S978-1216 Screening compound: N-cyclopropyl-N-({(3S)-3-methyl-4-[2-(4-methylphenyl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)methanesulfonamide
S978-1216 Screening compound: N-cyclopropyl-N-({(3S)-3-methyl-4-[2-(4-methylphenyl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)methanesulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S978-1216
N-cyclopropyl-N-({(3S)-3-methyl-4-[2-(4-methylphenyl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)methanesulfonamide

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

S978-1216

Molecular Formula

C24H30N2O4S (C24 H30 N2 O4 S)

Compound Name

N-cyclopropyl-N-({(3S)-3-methyl-4-[2-(4-methylphenyl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)methanesulfonamide

IUPAC name

N-cyclopropyl-N-{[(3S)-3-methyl-4-[2-(4-methylphenyl)acetyl]-2345-tetrahydro-14-benzoxazepin-7-yl]methyl}methanesulfonamide

SMILES

C[C@@H](COc1c(C2)cc(CN(C3CC3)S(C)(=O)=O)cc1)N2C(Cc1ccc(C)cc1)=O

InChI

InChI=1S/C24H30N2O4S/c1-17-4-6-19(7-5-17)13-24(27)25-15-21-12-20(8-11-23(21)30-16-18(25)2)14-26(22-9-10-22)31(3,28)29/h4-8,11-12,18,22H,9-10,13-16H2,1-3H3/t18-/m1/s1

InChI Key

YVKRPLVFMSVDPT-GOSISDBHSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

442.58

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.974

Distribution Coefficient, logD

3.974

Water Solubility, LogSw

-3.99

Polar Surface Area

55.568

Acid Dissociation Constant (pKa)

18.21

Base Dissociation Constant (pKb)

-0.48

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

45.83

S978-1216 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 S978-1216 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S978-1216?
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What is the minimum amount of S978-1216 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S978-1216
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S978-1216
  • 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 S978-1216 available by request