D391-0089 Screening compound: 2-methyl-4-{2-oxo-2-[3-(pyrrolidine-1-sulfonyl)phenyl]ethyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine-3,5-dione

D391-0089 Screening compound: 2-methyl-4-{2-oxo-2-[3-(pyrrolidine-1-sulfonyl)phenyl]ethyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine-3,5-dione
D391-0089 Screening compound: 2-methyl-4-{2-oxo-2-[3-(pyrrolidine-1-sulfonyl)phenyl]ethyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine-3,5-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound D391-0089
2-methyl-4-{2-oxo-2-[3-(pyrrolidine-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

D391-0089

Molecular Formula

C22H22N2O6S (C22 H22 N2 O6 S)

Compound Name

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

IUPAC name

2-methyl-4-{2-oxo-2-[3-(pyrrolidine-1-sulfonyl)phenyl]ethyl}-2345-tetrahydro-14-benzoxazepine-35-dione

SMILES

CC(C(N1CC(c2cccc(S(N3CCCC3)(=O)=O)c2)=O)=O)Oc(cccc2)c2C1=O

InChI

InChI=1S/C22H22N2O6S/c1-15-21(26)24(22(27)18-9-2-3-10-20(18)30-15)14-19(25)16-7-6-8-17(13-16)31(28,29)23-11-4-5-12-23/h2-3,6-10,13,15H,4-5,11-12,14H2,1H3/t15-/m0/s1

InChI Key

JBGUQNKSVOEVDZ-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD12918374

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

442.49

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

2.080

Distribution Coefficient, logD

2.080

Water Solubility, LogSw

-3.02

Polar Surface Area

82.511

Acid Dissociation Constant (pKa)

19.54

Base Dissociation Constant (pKb)

-3.22

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.80

D391-0089 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 D391-0089 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D391-0089?
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What is the minimum amount of D391-0089 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D391-0089
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D391-0089
  • 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 D391-0089 available by request