S978-0332 Screening compound: 1-{3-methyl-7-[(4-methylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-(thiophen-3-yl)ethan-1-one

S978-0332 Screening compound: 1-{3-methyl-7-[(4-methylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-(thiophen-3-yl)ethan-1-one
S978-0332 Screening compound: 1-{3-methyl-7-[(4-methylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-(thiophen-3-yl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S978-0332
1-{3-methyl-7-[(4-methylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-(thiophen-3-yl)ethan-1-one

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

S978-0332

Molecular Formula

C22H29N3O2S (C22 H29 N3 O2 S)

Compound Name

1-{3-methyl-7-[(4-methylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-(thiophen-3-yl)ethan-1-one

IUPAC name

1-[(3S)-3-methyl-7-[(4-methylpiperazin-1-yl)methyl]-2345-tetrahydro-14-benzoxazepin-4-yl]-2-(thiophen-3-yl)ethan-1-one

SMILES

C[C@@H](COc1c(C2)cc(CN3CCN(C)CC3)cc1)N2C(Cc1cscc1)=O

InChI

InChI=1S/C22H29N3O2S/c1-17-15-27-21-4-3-18(13-24-8-6-23(2)7-9-24)11-20(21)14-25(17)22(26)12-19-5-10-28-16-19/h3-5,10-11,16-17H,6-9,12-15H2,1-2H3/t17-/m0/s1

InChI Key

XNGJUBXGETWNRF-KRWDZBQOSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

399.56

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.670

Distribution Coefficient, logD

1.871

Water Solubility, LogSw

-2.86

Polar Surface Area

32.314

Acid Dissociation Constant (pKa)

19.07

Base Dissociation Constant (pKb)

8.12

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

S978-0332 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Ion Channels Focused Library (26372 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
Therapeutical areas:
  • Nervous system
  • Cardiovascular
Targets:
  • Ion Channels

References: we are preparing a list of scientific research reports with S978-0332 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S978-0332
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Delivery formats for S978-0332
  • 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 S978-0332 available by request