6405-0048 Screening compound: 2-allyl-3-benzoyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl 3,4-dimethoxybenzoate

6405-0048 Screening compound: 2-allyl-3-benzoyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl 3,4-dimethoxybenzoate
6405-0048 Screening compound: 2-allyl-3-benzoyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl 3,4-dimethoxybenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 6405-0048
2-allyl-3-benzoyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl 3,4-dimethoxybenzoate

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

6405-0048

Molecular Formula

C27H23NO7S (C27 H23 NO7 S)

Compound Name

2-allyl-3-benzoyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl 3,4-dimethoxybenzoate

IUPAC name

3-benzoyl-11-dioxo-2-(prop-2-en-1-yl)-2H-1lambda62-benzothiazin-4-yl 34-dimethoxybenzoate

SMILES

COc(ccc(C(OC(c1c2cccc1)=C(C(c1ccccc1)=O)N(CC=C)S2(=O)=O)=O)c1)c1OC

InChI

InChI=1S/C27H23NO7S/c1-4-16-28-24(25(29)18-10-6-5-7-11-18)26(20-12-8-9-13-23(20)36(28,31)32)35-27(30)19-14-15-21(33-2)22(17-19)34-3/h4-15,17H,1,16H2,2-3H3

InChI Key

UEIRXGVWSGLAHH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04033760

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

505.55

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.180

Distribution Coefficient, logD

4.180

Water Solubility, LogSw

-4.39

Polar Surface Area

81.345

Acid Dissociation Constant (pKa)

30.19

Base Dissociation Constant (pKb)

-11.93

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.10

6405-0048 in Drug Discovery

Included in Screening Libraries

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

Protein Arginine Methyltransferases Library (27925 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Metabolic
Targets:
  • Others
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with 6405-0048 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6405-0048?
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What is the minimum amount of 6405-0048 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6405-0048
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6405-0048
  • 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 6405-0048 available by request