8004-4121 Screening compound: butyl 4-[(2-{[4,6-bis({2-[4-(butoxycarbonyl)anilino]-2-oxoethyl}sulfanyl)-1,3,5-triazin-2-yl]sulfanyl}acetyl)amino]benzoate

8004-4121 Screening compound: butyl 4-[(2-{[4,6-bis({2-[4-(butoxycarbonyl)anilino]-2-oxoethyl}sulfanyl)-1,3,5-triazin-2-yl]sulfanyl}acetyl)amino]benzoate
8004-4121 Screening compound: butyl 4-[(2-{[4,6-bis({2-[4-(butoxycarbonyl)anilino]-2-oxoethyl}sulfanyl)-1,3,5-triazin-2-yl]sulfanyl}acetyl)amino]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8004-4121
butyl 4-[(2-{[4,6-bis({2-[4-(butoxycarbonyl)anilino]-2-oxoethyl}sulfanyl)-1,3,5-triazin-2-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

8004-4121

Molecular Formula

C42H48N6O9S3 (C42 H48 N6 O9 S3)

Compound Name

butyl 4-[(2-{[4,6-bis({2-[4-(butoxycarbonyl)anilino]-2-oxoethyl}sulfanyl)-1,3,5-triazin-2-yl]sulfanyl}acetyl)amino]benzoate

IUPAC name

butyl 4-[2-({46-bis[({[4-(butoxycarbonyl)phenyl]carbamoyl}methyl)sulfanyl]-135-triazin-2-yl}sulfanyl)acetamido]benzoate

SMILES

CCCCOC(c(cc1)ccc1NC(CSc1nc(SCC(Nc(cc2)ccc2C(OCCCC)=O)=O)nc(SCC(Nc(cc2)ccc2C(OCCCC)=O)=O)n1)=O)=O

InChI

InChI=1S/C42H48N6O9S3/c1-4-7-22-55-37(52)28-10-16-31(17-11-28)43-34(49)25-58-40-46-41(59-26-35(50)44-32-18-12-29(13-19-32)38(53)56-23-8-5-2)48-42(47-40)60-27-36(51)45-33-20-14-30(15-21-33)39(54)57-24-9-6-3/h10-21H,4-9,22-27H2,1-3H3,(H,43,49)(H,44,50)(H,45,51)

InChI Key

SCHCPKQJLWWSCC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00787979

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

877.08

Hydrogen Bond Acceptors Count

21.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

30.00

Number of Nitrogen and Oxygen Atoms

15

Partition Coefficient, logP

10.264

Distribution Coefficient, logD

10.264

Water Solubility, LogSw

-5.76

Polar Surface Area

158.048

Acid Dissociation Constant (pKa)

11.14

Base Dissociation Constant (pKb)

-0.76

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.71

8004-4121 in Drug Discovery

Included in Screening Libraries

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 8004-4121 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8004-4121?
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What is the minimum amount of 8004-4121 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8004-4121
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8004-4121
  • 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 8004-4121 available by request