D391-0039 Screening compound: 3-[2-(3,5-dioxo-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]-N,N-dimethylbenzene-1-sulfonamide

D391-0039 Screening compound: 3-[2-(3,5-dioxo-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]-N,N-dimethylbenzene-1-sulfonamide
D391-0039 Screening compound: 3-[2-(3,5-dioxo-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]-N,N-dimethylbenzene-1-sulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D391-0039
3-[2-(3,5-dioxo-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]-N,N-dimethylbenzene-1-sulfonamide

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

D391-0039

Molecular Formula

C19H18N2O6S (C19 H18 N2 O6 S)

Compound Name

3-[2-(3,5-dioxo-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]-N,N-dimethylbenzene-1-sulfonamide

IUPAC name

3-[2-(35-dioxo-2345-tetrahydro-14-benzoxazepin-4-yl)acetyl]-NN-dimethylbenzene-1-sulfonamide

SMILES

CN(C)S(c1cc(C(CN(C(COc2c3cccc2)=O)C3=O)=O)ccc1)(=O)=O

InChI

InChI=1S/C19H18N2O6S/c1-20(2)28(25,26)14-7-5-6-13(10-14)16(22)11-21-18(23)12-27-17-9-4-3-8-15(17)19(21)24/h3-10H,11-12H2,1-2H3

InChI Key

YUQZVTAJVOMWGW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD12915952

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

402.43

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

1.144

Distribution Coefficient, logD

1.144

Water Solubility, LogSw

-2.50

Polar Surface Area

85.094

Acid Dissociation Constant (pKa)

20.83

Base Dissociation Constant (pKb)

-3.84

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.10

D391-0039 in Drug Discovery

Included in Screening Libraries

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

KRAS-Targeted Library (16000 compounds)

PI3K-Targeted Library (17255 compounds)

Protein Arginine Methyltransferases Library (27925 compounds)

Protein-Protein Interaction Library (218420 compounds)

Targeted Diversity Library (40567 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with D391-0039 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D391-0039?
Check Price and Availability of D391-0039, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of D391-0039 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D391-0039
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D391-0039
  • 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 D391-0039 available by request