0149-0046 Screening compound: 2-[bis(2-{[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoyl]oxy}ethyl)amino]ethyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate

0149-0046 Screening compound: 2-[bis(2-{[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoyl]oxy}ethyl)amino]ethyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate
0149-0046 Screening compound: 2-[bis(2-{[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoyl]oxy}ethyl)amino]ethyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 0149-0046
2-[bis(2-{[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoyl]oxy}ethyl)amino]ethyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate

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

0149-0046

Molecular Formula

C57H87NO9 (C57 H87 NO9)

Compound Name

2-[bis(2-{[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoyl]oxy}ethyl)amino]ethyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate

IUPAC name

2-[bis(2-{[3-(35-di-tert-butyl-4-hydroxyphenyl)propanoyl]oxy}ethyl)amino]ethyl 3-(35-di-tert-butyl-4-hydroxyphenyl)propanoate

SMILES

CC(C)(C)c1cc(CCC(OCCN(CCOC(CCc(cc2C(C)(C)C)cc(C(C)(C)C)c2O)=O)CCOC(CCc(cc2C(C)(C)C)cc(C(C)(C)C)c2O)=O)=O)cc(C(C)(C)C)c1O

InChI

InChI=1S/C57H87NO9/c1-52(2,3)40-31-37(32-41(49(40)62)53(4,5)6)19-22-46(59)65-28-25-58(26-29-66-47(60)23-20-38-33-42(54(7,8)9)50(63)43(34-38)55(10,11)12)27-30-67-48(61)24-21-39-35-44(56(13,14)15)51(64)45(36-39)57(16,17)18/h31-36,62-64H,19-30H2,1-18H3

InChI Key

KFWBRCKMYFFHPF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00308776

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

930.32

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

27.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

13.033

Distribution Coefficient, logD

12.965

Water Solubility, LogSw

-5.48

Polar Surface Area

111.410

Acid Dissociation Constant (pKa)

11.39

Base Dissociation Constant (pKb)

6.63

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

63.20

0149-0046 in Drug Discovery

Included in Screening Libraries

3CLpro Library (4801 compounds)

CORONAVIRUS Library (20774 compounds)

Frequent Hitters Library (7624 compounds)

Lipid Metabolism Library (9174 compounds)

PLpro Library (6343 compounds)

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

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 0149-0046 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0149-0046?
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What is the minimum amount of 0149-0046 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0149-0046
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0149-0046
  • 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 0149-0046 available by request