S978-0216 Screening compound: 4-(4-fluorobenzenesulfonyl)-3-methyl-7-[(morpholin-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

S978-0216 Screening compound: 4-(4-fluorobenzenesulfonyl)-3-methyl-7-[(morpholin-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
S978-0216 Screening compound: 4-(4-fluorobenzenesulfonyl)-3-methyl-7-[(morpholin-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine alternative view

Chemical Structure Depiction of ChemDiv screening compound S978-0216
4-(4-fluorobenzenesulfonyl)-3-methyl-7-[(morpholin-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

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

S978-0216

Molecular Formula

C21H25FN2O4S (C21 H25 FN2 O4 S)

Compound Name

4-(4-fluorobenzenesulfonyl)-3-methyl-7-[(morpholin-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

IUPAC name

(3S)-4-(4-fluorobenzenesulfonyl)-3-methyl-7-[(morpholin-4-yl)methyl]-2345-tetrahydro-14-benzoxazepine

SMILES

C[C@@H](COc1c(C2)cc(CN3CCOCC3)cc1)N2S(c(cc1)ccc1F)(=O)=O

InChI

InChI=1S/C21H25FN2O4S/c1-16-15-28-21-7-2-17(13-23-8-10-27-11-9-23)12-18(21)14-24(16)29(25,26)20-5-3-19(22)4-6-20/h2-7,12,16H,8-11,13-15H2,1H3/t16-/m0/s1

InChI Key

DAIMNLHGVARLHL-INIZCTEOSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

420.5

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.920

Distribution Coefficient, logD

2.844

Water Solubility, LogSw

-3.20

Polar Surface Area

52.095

Acid Dissociation Constant (pKa)

24.44

Base Dissociation Constant (pKb)

6.69

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

42.86

S978-0216 in Drug Discovery

Included in Screening Libraries

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 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 S978-0216 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S978-0216?
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What is the minimum amount of S978-0216 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S978-0216
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S978-0216
  • 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 S978-0216 available by request