8013-9196 Screening compound: ethyl 4-(butyl{2-[(1-mesityl-1H-1,2,3,4-tetraazol-5-yl)sulfanyl]acetyl}amino)benzoate

8013-9196 Screening compound: ethyl 4-(butyl{2-[(1-mesityl-1H-1,2,3,4-tetraazol-5-yl)sulfanyl]acetyl}amino)benzoate
8013-9196 Screening compound: ethyl 4-(butyl{2-[(1-mesityl-1H-1,2,3,4-tetraazol-5-yl)sulfanyl]acetyl}amino)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-9196
ethyl 4-(butyl{2-[(1-mesityl-1H-1,2,3,4-tetraazol-5-yl)sulfanyl]acetyl}amino)benzoate

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

8013-9196

Molecular Formula

C25H31N5O3S (C25 H31 N5 O3 S)

Compound Name

ethyl 4-(butyl{2-[(1-mesityl-1H-1,2,3,4-tetraazol-5-yl)sulfanyl]acetyl}amino)benzoate

IUPAC name

ethyl 4-(N-butyl-2-{[1-(246-trimethylphenyl)-1H-1234-tetrazol-5-yl]sulfanyl}acetamido)benzoate

SMILES

CCCCN(C(CSc1nnnn1-c1c(C)cc(C)cc1C)=O)c(cc1)ccc1C(OCC)=O

InChI

InChI=1S/C25H31N5O3S/c1-6-8-13-29(21-11-9-20(10-12-21)24(32)33-7-2)22(31)16-34-25-26-27-28-30(25)23-18(4)14-17(3)15-19(23)5/h9-12,14-15H,6-8,13,16H2,1-5H3

InChI Key

KKYLEOCKEQIMPO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03764869

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

481.62

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

6.725

Distribution Coefficient, logD

6.725

Water Solubility, LogSw

-5.53

Polar Surface Area

75.386

Acid Dissociation Constant (pKa)

18.66

Base Dissociation Constant (pKb)

-0.71

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.00

8013-9196 in Drug Discovery

Included in Screening Libraries

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

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

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 8013-9196 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-9196?
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What is the minimum amount of 8013-9196 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-9196
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-9196
  • 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 8013-9196 available by request