S978-0207 Screening compound: 3-methyl-7-[(morpholin-4-yl)methyl]-4-phenylmethanesulfonyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

S978-0207 Screening compound: 3-methyl-7-[(morpholin-4-yl)methyl]-4-phenylmethanesulfonyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
S978-0207 Screening compound: 3-methyl-7-[(morpholin-4-yl)methyl]-4-phenylmethanesulfonyl-2,3,4,5-tetrahydro-1,4-benzoxazepine alternative view

Chemical Structure Depiction of ChemDiv screening compound S978-0207
3-methyl-7-[(morpholin-4-yl)methyl]-4-phenylmethanesulfonyl-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

S978-0207

Molecular Formula

C22H28N2O4S (C22 H28 N2 O4 S)

Compound Name

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

IUPAC name

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

SMILES

C[C@@H](COc1c(C2)cc(CN3CCOCC3)cc1)N2S(Cc1ccccc1)(=O)=O

InChI

InChI=1S/C22H28N2O4S/c1-18-16-28-22-8-7-20(14-23-9-11-27-12-10-23)13-21(22)15-24(18)29(25,26)17-19-5-3-2-4-6-19/h2-8,13,18H,9-12,14-17H2,1H3/t18-/m0/s1

InChI Key

UCJVPCKIFLKYFV-SFHVURJKSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

416.54

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.539

Distribution Coefficient, logD

2.462

Water Solubility, LogSw

-2.77

Polar Surface Area

51.989

Acid Dissociation Constant (pKa)

20.60

Base Dissociation Constant (pKb)

6.69

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

45.46

S978-0207 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

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 S978-0207 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S978-0207?
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What is the minimum amount of S978-0207 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S978-0207
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S978-0207
  • 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 S978-0207 available by request