K813-0004 Screening compound: ethyl 2-[4-(2,4-dichlorophenoxy)butanamido]-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate

K813-0004 Screening compound: ethyl 2-[4-(2,4-dichlorophenoxy)butanamido]-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
K813-0004 Screening compound: ethyl 2-[4-(2,4-dichlorophenoxy)butanamido]-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound K813-0004
ethyl 2-[4-(2,4-dichlorophenoxy)butanamido]-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate

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

K813-0004

Molecular Formula

C25H23Cl2FN2O5S (C25 H23 Cl2 FN2 O5 S)

Compound Name

ethyl 2-[4-(2,4-dichlorophenoxy)butanamido]-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate

IUPAC name

ethyl 2-[4-(24-dichlorophenoxy)butanamido]-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate

SMILES

CCOC(c1c(NC(CCCOc(ccc(Cl)c2)c2Cl)=O)sc(C(Nc(cccc2)c2F)=O)c1C)=O

InChI

InChI=1S/C25H23Cl2FN2O5S/c1-3-34-25(33)21-14(2)22(23(32)29-18-8-5-4-7-17(18)28)36-24(21)30-20(31)9-6-12-35-19-11-10-15(26)13-16(19)27/h4-5,7-8,10-11,13H,3,6,9,12H2,1-2H3,(H,29,32)(H,30,31)

InChI Key

VRADUIKEIQHOPU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02104428

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

553.44

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.416

Distribution Coefficient, logD

2.328

Water Solubility, LogSw

-5.99

Polar Surface Area

73.562

Acid Dissociation Constant (pKa)

4.31

Base Dissociation Constant (pKb)

-1.67

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

24.00

K813-0004 in Drug Discovery

Included in Screening Libraries

Eccentric PPI Library (11937 compounds)

KRAS-Targeted Library (16000 compounds)

Protein-Protein Interaction Library (218420 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • Receptor's ligands
  • Epigenetic
Structure:
  • Cyclic compounds
Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Endocrine
  • Immune system
Targets:
  • Kinases
  • GPCR

References: we are preparing a list of scientific research reports with K813-0004 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K813-0004?
Check Price and Availability of K813-0004, 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 K813-0004 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K813-0004
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K813-0004
  • 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 K813-0004 available by request