0495-0021 Screening compound: benzyl 4-{2-[16-({[4-(benzyloxy)-4-oxobutyl]carbamoyl}methyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadecan-7-yl]acetamido}butanoate

0495-0021 Screening compound: benzyl 4-{2-[16-({[4-(benzyloxy)-4-oxobutyl]carbamoyl}methyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadecan-7-yl]acetamido}butanoate
0495-0021 Screening compound: benzyl 4-{2-[16-({[4-(benzyloxy)-4-oxobutyl]carbamoyl}methyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadecan-7-yl]acetamido}butanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 0495-0021
benzyl 4-{2-[16-({[4-(benzyloxy)-4-oxobutyl]carbamoyl}methyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadecan-7-yl]acetamido}butanoate

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

0495-0021

Molecular Formula

C38H56N4O10 (C38 H56 N4 O10)

Compound Name

benzyl 4-{2-[16-({[4-(benzyloxy)-4-oxobutyl]carbamoyl}methyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadecan-7-yl]acetamido}butanoate

IUPAC name

benzyl 4-{2-[16-({[4-(benzyloxy)-4-oxobutyl]carbamoyl}methyl)-141013-tetraoxa-716-diazacyclooctadecan-7-yl]acetamido}butanoate

SMILES

O=C(CN1CCOCCOCCN(CC(NCCCC(OCc2ccccc2)=O)=O)CCOCCOCC1)NCCCC(OCc1ccccc1)=O

InChI

InChI=1S/C38H56N4O10/c43-35(39-15-7-13-37(45)51-31-33-9-3-1-4-10-33)29-41-17-21-47-25-27-49-23-19-42(20-24-50-28-26-48-22-18-41)30-36(44)40-16-8-14-38(46)52-32-34-11-5-2-6-12-34/h1-6,9-12H,7-8,13-32H2,(H,39,43)(H,40,44)

InChI Key

DAIJGQBPXQGZOH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00189300

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

728.88

Hydrogen Bond Acceptors Count

16.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

20.00

Number of Nitrogen and Oxygen Atoms

14

Partition Coefficient, logP

1.898

Distribution Coefficient, logD

1.888

Water Solubility, LogSw

-2.28

Polar Surface Area

129.171

Acid Dissociation Constant (pKa)

15.54

Base Dissociation Constant (pKb)

5.77

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

57.90

0495-0021 in Drug Discovery

Included in Screening Libraries

Regenerative Medicine Focused Library (23016 compounds)

Histone Deacetylases (HDAC) Targeted Library (9760 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
  • Hemic and lymphatic
  • Endocrine
  • Immune system
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Mechanism of action:
  • Epigenetic
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 0495-0021 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0495-0021?
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What is the minimum amount of 0495-0021 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0495-0021
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0495-0021
  • 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 0495-0021 available by request