D391-0083 Screening compound: 2-methyl-4-{2-oxo-2-[4-(piperidine-1-sulfonyl)phenyl]ethyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine-3,5-dione

D391-0083 Screening compound: 2-methyl-4-{2-oxo-2-[4-(piperidine-1-sulfonyl)phenyl]ethyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine-3,5-dione
D391-0083 Screening compound: 2-methyl-4-{2-oxo-2-[4-(piperidine-1-sulfonyl)phenyl]ethyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine-3,5-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound D391-0083
2-methyl-4-{2-oxo-2-[4-(piperidine-1-sulfonyl)phenyl]ethyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine-3,5-dione

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

D391-0083

Molecular Formula

C23H24N2O6S (C23 H24 N2 O6 S)

Compound Name

2-methyl-4-{2-oxo-2-[4-(piperidine-1-sulfonyl)phenyl]ethyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine-3,5-dione

IUPAC name

2-methyl-4-{2-oxo-2-[4-(piperidine-1-sulfonyl)phenyl]ethyl}-2345-tetrahydro-14-benzoxazepine-35-dione

SMILES

CC(C(N1CC(c(cc2)ccc2S(N2CCCCC2)(=O)=O)=O)=O)Oc(cccc2)c2C1=O

InChI

InChI=1S/C23H24N2O6S/c1-16-22(27)25(23(28)19-7-3-4-8-21(19)31-16)15-20(26)17-9-11-18(12-10-17)32(29,30)24-13-5-2-6-14-24/h3-4,7-12,16H,2,5-6,13-15H2,1H3/t16-/m0/s1

InChI Key

DEBPERNOEKIGRY-INIZCTEOSA-N

MDL Number (MFCD)

MFCD08286358

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

456.52

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.095

Distribution Coefficient, logD

2.095

Water Solubility, LogSw

-2.98

Polar Surface Area

82.145

Acid Dissociation Constant (pKa)

19.54

Base Dissociation Constant (pKb)

-4.09

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

34.80

D391-0083 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

CNS MPO Library (28609 compounds)

PI3K-Targeted Library (17255 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Nervous system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with D391-0083 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D391-0083?
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What is the minimum amount of D391-0083 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D391-0083
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D391-0083
  • 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 D391-0083 available by request