D008-0179 Screening compound: 4-[9-(4-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]butanoic acid

D008-0179 Screening compound: 4-[9-(4-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]butanoic acid
D008-0179 Screening compound: 4-[9-(4-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]butanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound D008-0179
4-[9-(4-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]butanoic acid

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

D008-0179

Molecular Formula

C23H22N2O6S2 (C23 H22 N2 O6 S2)

Compound Name

4-[9-(4-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]butanoic acid

IUPAC name

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

SMILES

OC(CCCN(C(C(C(C1)C2C3c(cc4)ccc4O)C4C1C2SC(N1)=C3SC1=O)=O)C4=O)=O

InChI

InChI=1S/C23H22N2O6S2/c26-10-5-3-9(4-6-10)14-15-11-8-12(18(15)32-20-19(14)33-23(31)24-20)17-16(11)21(29)25(22(17)30)7-1-2-13(27)28/h3-6,11-12,14-18,26H,1-2,7-8H2,(H,24,31)(H,27,28)

InChI Key

JDSYLTKCSAURSX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05838670

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

486.57

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.220

Distribution Coefficient, logD

-1.594

Water Solubility, LogSw

-2.02

Polar Surface Area

99.299

Acid Dissociation Constant (pKa)

4.59

Base Dissociation Constant (pKb)

0.38

Number of Chiral Centers

7.00

Percent sp3 carbon bonding

47.80

D008-0179 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

Autophagy-Targeted Library (4564 compounds)

KRAS-Targeted Library (16000 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Infections
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with D008-0179 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D008-0179?
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What is the minimum amount of D008-0179 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D008-0179
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D008-0179
  • 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 D008-0179 available by request