G748-0030 Screening compound: 2-(ethylamino)-5-({4-[(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)methyl]benzoyl}amino)-1,3-thiazole-4-carboxamide

G748-0030 Screening compound: 2-(ethylamino)-5-({4-[(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)methyl]benzoyl}amino)-1,3-thiazole-4-carboxamide
G748-0030 Screening compound: 2-(ethylamino)-5-({4-[(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)methyl]benzoyl}amino)-1,3-thiazole-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound G748-0030
2-(ethylamino)-5-({4-[(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)methyl]benzoyl}amino)-1,3-thiazole-4-carboxamide

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

G748-0030

Molecular Formula

C21H19N5O5S2 (C21 H19 N5 O5 S2)

Compound Name

2-(ethylamino)-5-({4-[(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)methyl]benzoyl}amino)-1,3-thiazole-4-carboxamide

IUPAC name

2-(ethylamino)-5-{4-[(113-trioxo-23-dihydro-1lambda62-benzothiazol-2-yl)methyl]benzamido}-13-thiazole-4-carboxamide

SMILES

CCNc1nc(C(N)=O)c(NC(c2ccc(CN(C(c3c4cccc3)=O)S4(=O)=O)cc2)=O)s1

InChI

InChI=1S/C21H19N5O5S2/c1-2-23-21-24-16(17(22)27)19(32-21)25-18(28)13-9-7-12(8-10-13)11-26-20(29)14-5-3-4-6-15(14)33(26,30)31/h3-10H,2,11H2,1H3,(H2,22,27)(H,23,24)(H,25,28)

InChI Key

MMICTICPWIVYGL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27155676

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

485.54

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

1.340

Distribution Coefficient, logD

1.237

Water Solubility, LogSw

-2.49

Polar Surface Area

122.059

Acid Dissociation Constant (pKa)

7.97

Base Dissociation Constant (pKb)

-0.60

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.30

G748-0030 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

Anticancer Library (62698 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Chemokine Receptor-Targeted Library (18382 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
  • Immune system
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • Receptor's ligands

References: we are preparing a list of scientific research reports with G748-0030 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G748-0030?
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What is the minimum amount of G748-0030 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G748-0030
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G748-0030
  • 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 G748-0030 available by request