8020-8545 Screening compound: ethyl 5-{1-(1,3-benzodioxol-5-yl)-3-[(4-hydroxyphenethyl)amino]-3-oxopropyl}-4-hydroxy-6-oxo-1,6-dihydro-3-pyridinecarboxylate

8020-8545 Screening compound: ethyl 5-{1-(1,3-benzodioxol-5-yl)-3-[(4-hydroxyphenethyl)amino]-3-oxopropyl}-4-hydroxy-6-oxo-1,6-dihydro-3-pyridinecarboxylate
8020-8545 Screening compound: ethyl 5-{1-(1,3-benzodioxol-5-yl)-3-[(4-hydroxyphenethyl)amino]-3-oxopropyl}-4-hydroxy-6-oxo-1,6-dihydro-3-pyridinecarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8020-8545
ethyl 5-{1-(1,3-benzodioxol-5-yl)-3-[(4-hydroxyphenethyl)amino]-3-oxopropyl}-4-hydroxy-6-oxo-1,6-dihydro-3-pyridinecarboxylate

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

8020-8545

Molecular Formula

C26H26N2O8 (C26 H26 N2 O8)

Compound Name

ethyl 5-{1-(1,3-benzodioxol-5-yl)-3-[(4-hydroxyphenethyl)amino]-3-oxopropyl}-4-hydroxy-6-oxo-1,6-dihydro-3-pyridinecarboxylate

IUPAC name

ethyl 5-[1-(2H-13-benzodioxol-5-yl)-2-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}ethyl]-4-hydroxy-6-oxo-16-dihydropyridine-3-carboxylate

SMILES

CCOC(C(C(O)=C1C(CC(NCCc(cc2)ccc2O)=O)c(cc2)cc3c2OCO3)=CNC1=O)=O

InChI

InChI=1S/C26H26N2O8/c1-2-34-26(33)19-13-28-25(32)23(24(19)31)18(16-5-8-20-21(11-16)36-14-35-20)12-22(30)27-10-9-15-3-6-17(29)7-4-15/h3-8,11,13,18,29H,2,9-10,12,14H2,1H3,(H,27,30)(H2,28,31,32)/t18-/m0/s1

InChI Key

IEYUJGSNLBQWIC-SFHVURJKSA-N

MDL Number (MFCD)

MFCD30711740

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

494.5

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

1.305

Distribution Coefficient, logD

-1.373

Water Solubility, LogSw

-2.16

Polar Surface Area

119.332

Acid Dissociation Constant (pKa)

4.72

Base Dissociation Constant (pKb)

-1.65

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

26.92

8020-8545 in Drug Discovery

Included in Screening Libraries

Carbonic Anhydrase II Library (4939 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8020-8545 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8020-8545?
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What is the minimum amount of 8020-8545 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8020-8545
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8020-8545
  • 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 8020-8545 available by request