D426-0468 Screening compound: ethyl 4-[(9S)-9-(2-hydroxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.0~2,10~.0~4,8~.0~12,16~]heptadec-4(8)-en-14-yl]benzoate

D426-0468 Screening compound: ethyl 4-[(9S)-9-(2-hydroxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.0~2,10~.0~4,8~.0~12,16~]heptadec-4(8)-en-14-yl]benzoate
D426-0468 Screening compound: ethyl 4-[(9S)-9-(2-hydroxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.0~2,10~.0~4,8~.0~12,16~]heptadec-4(8)-en-14-yl]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound D426-0468
ethyl 4-[(9S)-9-(2-hydroxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.0~2,10~.0~4,8~.0~12,16~]heptadec-4(8)-en-14-yl]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

D426-0468

Molecular Formula

C28H24N2O6S2 (C28 H24 N2 O6 S2)

Compound Name

ethyl 4-[(9S)-9-(2-hydroxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.0~2,10~.0~4,8~.0~12,16~]heptadec-4(8)-en-14-yl]benzoate

IUPAC name

ethyl 4-[(9S)-9-(2-hydroxyphenyl)-61315-trioxo-37-dithia-514-diazapentacyclo[9.5.1.0^{210}.0^{48}.0^{1216}]heptadec-4(8)-en-14-yl]benzoate

SMILES

CCOC(c(cc1)ccc1N(C(C(C(C1)C2C3c(cccc4)c4O)C4C1C2SC(N1)=C3SC1=O)=O)C4=O)=O

InChI

InChI=1S/C28H24N2O6S2/c1-2-36-27(34)12-7-9-13(10-8-12)30-25(32)20-15-11-16(21(20)26(30)33)22-19(15)18(14-5-3-4-6-17(14)31)23-24(37-22)29-28(35)38-23/h3-10,15-16,18-22,31H,2,11H2,1H3,(H,29,35)/t15?,16?,18-,19?,20?,21?,22?/m1/s1

InChI Key

QYHXPBBRMBSVRE-DOPFADSOSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

548.64

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.178

Distribution Coefficient, logD

4.177

Water Solubility, LogSw

-3.88

Polar Surface Area

89.738

Acid Dissociation Constant (pKa)

10.30

Base Dissociation Constant (pKb)

-14.27

Number of Chiral Centers

7.00

Percent sp3 carbon bonding

35.70

D426-0468 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Endocrine
  • Immune system
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with D426-0468 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D426-0468?
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What is the minimum amount of D426-0468 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D426-0468
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D426-0468
  • 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 D426-0468 available by request