8013-3137 Screening compound: 1-methylundecyl 2-{[4-(diphenylamino)-6-({2-[(1-methylundecyl)oxy]-2-oxoethyl}sulfanyl)-1,3,5-triazin-2-yl]sulfanyl}acetate

8013-3137 Screening compound: 1-methylundecyl 2-{[4-(diphenylamino)-6-({2-[(1-methylundecyl)oxy]-2-oxoethyl}sulfanyl)-1,3,5-triazin-2-yl]sulfanyl}acetate
8013-3137 Screening compound: 1-methylundecyl 2-{[4-(diphenylamino)-6-({2-[(1-methylundecyl)oxy]-2-oxoethyl}sulfanyl)-1,3,5-triazin-2-yl]sulfanyl}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-3137
1-methylundecyl 2-{[4-(diphenylamino)-6-({2-[(1-methylundecyl)oxy]-2-oxoethyl}sulfanyl)-1,3,5-triazin-2-yl]sulfanyl}acetate

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

8013-3137

Molecular Formula

C43H64N4O4S2 (C43 H64 N4 O4 S2)

Compound Name

1-methylundecyl 2-{[4-(diphenylamino)-6-({2-[(1-methylundecyl)oxy]-2-oxoethyl}sulfanyl)-1,3,5-triazin-2-yl]sulfanyl}acetate

IUPAC name

dodecan-2-yl 2-{[4-(diphenylamino)-6-{[2-(dodecan-2-yloxy)-2-oxoethyl]sulfanyl}-135-triazin-2-yl]sulfanyl}acetate

SMILES

CCCCCCCCCCC(C)OC(CSc1nc(N(c2ccccc2)c2ccccc2)nc(SCC(OC(C)CCCCCCCCCC)=O)n1)=O

InChI

InChI=1S/C43H64N4O4S2/c1-5-7-9-11-13-15-17-21-27-35(3)50-39(48)33-52-42-44-41(47(37-29-23-19-24-30-37)38-31-25-20-26-32-38)45-43(46-42)53-34-40(49)51-36(4)28-22-18-16-14-12-10-8-6-2/h19-20,23-26,29-32,35-36H,5-18,21-22,27-28,33-34H2,1-4H3

InChI Key

NWJPTKHXWLOOBT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03765981

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

765.14

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

31.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

14.319

Distribution Coefficient, logD

14.319

Water Solubility, LogSw

-5.80

Polar Surface Area

67.592

Acid Dissociation Constant (pKa)

16.57

Base Dissociation Constant (pKb)

3.24

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

60.47

8013-3137 in Drug Discovery

Included in Screening Libraries

Regenerative Medicine Focused Library (23016 compounds)

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

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 8013-3137 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-3137?
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What is the minimum amount of 8013-3137 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-3137
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-3137
  • 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 8013-3137 available by request