K061-0640 Screening compound: ethyl 2-{2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamido}-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

K061-0640 Screening compound: ethyl 2-{2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamido}-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
K061-0640 Screening compound: ethyl 2-{2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamido}-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound K061-0640
ethyl 2-{2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamido}-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-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

K061-0640

Molecular Formula

C22H27BrF3N3O3S (C22 H27 BrF3 N3 O3 S)

Compound Name

ethyl 2-{2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamido}-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

ethyl 2-{2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamido}-6-tert-butyl-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CCOC(c1c(NC(Cn2nc(C(F)(F)F)c(Br)c2C)=O)sc(C2)c1CCC2C(C)(C)C)=O

InChI

InChI=1S/C22H27BrF3N3O3S/c1-6-32-20(31)16-13-8-7-12(21(3,4)5)9-14(13)33-19(16)27-15(30)10-29-11(2)17(23)18(28-29)22(24,25)26/h12H,6-10H2,1-5H3,(H,27,30)/t12-/m1/s1

InChI Key

JXKHNUZVTIYZMX-GFCCVEGCSA-N

MDL Number (MFCD)

MFCD01417424

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

550.44

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.714

Distribution Coefficient, logD

3.368

Water Solubility, LogSw

-5.38

Polar Surface Area

58.332

Acid Dissociation Constant (pKa)

5.06

Base Dissociation Constant (pKb)

-4.23

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

59.10

K061-0640 in Drug Discovery

Included in Screening Libraries

Protein Arginine Methyltransferases Library (27925 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with K061-0640 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K061-0640?
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What is the minimum amount of K061-0640 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K061-0640
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K061-0640
  • 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 K061-0640 available by request