8017-6802 Screening compound: ethyl 2-({2-[(5-isobutyl-4-methyl-1H-imidazol-2-yl)sulfanyl]acetyl}amino)-4-phenyl-1,3-thiazole-5-carboxylate

8017-6802 Screening compound: ethyl 2-({2-[(5-isobutyl-4-methyl-1H-imidazol-2-yl)sulfanyl]acetyl}amino)-4-phenyl-1,3-thiazole-5-carboxylate
8017-6802 Screening compound: ethyl 2-({2-[(5-isobutyl-4-methyl-1H-imidazol-2-yl)sulfanyl]acetyl}amino)-4-phenyl-1,3-thiazole-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-6802
ethyl 2-({2-[(5-isobutyl-4-methyl-1H-imidazol-2-yl)sulfanyl]acetyl}amino)-4-phenyl-1,3-thiazole-5-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

8017-6802

Molecular Formula

C22H26N4O3S2 (C22 H26 N4 O3 S2)

Compound Name

ethyl 2-({2-[(5-isobutyl-4-methyl-1H-imidazol-2-yl)sulfanyl]acetyl}amino)-4-phenyl-1,3-thiazole-5-carboxylate

IUPAC name

ethyl 2-(2-{[4-methyl-5-(2-methylpropyl)-1H-imidazol-2-yl]sulfanyl}acetamido)-4-phenyl-13-thiazole-5-carboxylate

SMILES

CCOC(c1c(-c2ccccc2)nc(NC(CSc2nc(C)c(CC(C)C)[nH]2)=O)s1)=O

InChI

InChI=1S/C22H26N4O3S2/c1-5-29-20(28)19-18(15-9-7-6-8-10-15)26-22(31-19)25-17(27)12-30-21-23-14(4)16(24-21)11-13(2)3/h6-10,13H,5,11-12H2,1-4H3,(H,23,24)(H,25,26,27)

InChI Key

CIBNBMFCVKQLIT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06617358

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

458.61

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.702

Distribution Coefficient, logD

4.693

Water Solubility, LogSw

-4.26

Polar Surface Area

74.569

Acid Dissociation Constant (pKa)

11.00

Base Dissociation Constant (pKb)

5.73

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.36

8017-6802 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

Epigenetics Focused Set (26518 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 8017-6802 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-6802?
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What is the minimum amount of 8017-6802 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-6802
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-6802
  • 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 8017-6802 available by request