5174-3026 Screening compound: (2E)-3-[4-(benzyloxy)-3-methoxyphenyl]-N-(6-methanesulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide

5174-3026 Screening compound: (2E)-3-[4-(benzyloxy)-3-methoxyphenyl]-N-(6-methanesulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide
5174-3026 Screening compound: (2E)-3-[4-(benzyloxy)-3-methoxyphenyl]-N-(6-methanesulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 5174-3026
(2E)-3-[4-(benzyloxy)-3-methoxyphenyl]-N-(6-methanesulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide

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

5174-3026

Molecular Formula

C25H22N2O5S2 (C25 H22 N2 O5 S2)

Compound Name

(2E)-3-[4-(benzyloxy)-3-methoxyphenyl]-N-(6-methanesulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide

IUPAC name

(2E)-3-[4-(benzyloxy)-3-methoxyphenyl]-N-(6-methanesulfonyl-13-benzothiazol-2-yl)prop-2-enamide

SMILES

COc(cc(/C=C/C(Nc1nc(ccc(S(C)(=O)=O)c2)c2s1)=O)cc1)c1OCc1ccccc1

InChI

InChI=1S/C25H22N2O5S2/c1-31-22-14-17(8-12-21(22)32-16-18-6-4-3-5-7-18)9-13-24(28)27-25-26-20-11-10-19(34(2,29)30)15-23(20)33-25/h3-15H,16H2,1-2H3,(H,26,27,28)

InChI Key

DFKZVICOQWGAEO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02965402

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

494.59

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.579

Distribution Coefficient, logD

4.578

Water Solubility, LogSw

-4.72

Polar Surface Area

77.571

Acid Dissociation Constant (pKa)

10.78

Base Dissociation Constant (pKb)

1.03

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.00

5174-3026 in Drug Discovery

Included in Screening Libraries

Antimitotic Tubulin Library (17355 compounds)

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

KRAS-Targeted Library (16000 compounds)

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases
Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 5174-3026 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5174-3026?
Check Price and Availability of 5174-3026, 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 5174-3026 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5174-3026
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5174-3026
  • 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 5174-3026 available by request