6405-0118 Screening compound: 2-{[(3-benzoyl-1,1-dioxo-2-pentyl-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl)amino]carbonyl}phenyl acetate

6405-0118 Screening compound: 2-{[(3-benzoyl-1,1-dioxo-2-pentyl-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl)amino]carbonyl}phenyl acetate
6405-0118 Screening compound: 2-{[(3-benzoyl-1,1-dioxo-2-pentyl-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl)amino]carbonyl}phenyl acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 6405-0118
2-{[(3-benzoyl-1,1-dioxo-2-pentyl-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl)amino]carbonyl}phenyl acetate

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

6405-0118

Molecular Formula

C29H28N2O6S (C29 H28 N2 O6 S)

Compound Name

2-{[(3-benzoyl-1,1-dioxo-2-pentyl-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl)amino]carbonyl}phenyl acetate

IUPAC name

2-[(3-benzoyl-11-dioxo-2-pentyl-2H-1lambda62-benzothiazin-4-yl)carbamoyl]phenyl acetate

SMILES

CCCCCN(C(C(c1ccccc1)=O)=C(c1c2cccc1)NC(c(cccc1)c1OC(C)=O)=O)S2(=O)=O

InChI

InChI=1S/C29H28N2O6S/c1-3-4-12-19-31-27(28(33)21-13-6-5-7-14-21)26(23-16-9-11-18-25(23)38(31,35)36)30-29(34)22-15-8-10-17-24(22)37-20(2)32/h5-11,13-18H,3-4,12,19H2,1-2H3,(H,30,34)

InChI Key

HZTPFPGXQKKGRH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04007547

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

532.62

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.042

Distribution Coefficient, logD

-0.378

Water Solubility, LogSw

-4.66

Polar Surface Area

89.517

Acid Dissociation Constant (pKa)

1.98

Base Dissociation Constant (pKb)

-4.88

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.70

6405-0118 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 6405-0118 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6405-0118?
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What is the minimum amount of 6405-0118 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6405-0118
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6405-0118
  • 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 6405-0118 available by request