D008-0166 Screening compound: 3-[9-(4-chlorophenyl)-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]propanoic acid

D008-0166 Screening compound: 3-[9-(4-chlorophenyl)-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]propanoic acid
D008-0166 Screening compound: 3-[9-(4-chlorophenyl)-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]propanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound D008-0166
3-[9-(4-chlorophenyl)-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]propanoic 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

D008-0166

Molecular Formula

C22H19ClN2O5S2 (C22 H19 ClN2 O5 S2)

Compound Name

3-[9-(4-chlorophenyl)-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]propanoic acid

IUPAC name

3-[9-(4-chlorophenyl)-61315-trioxo-37-dithia-514-diazapentacyclo[9.5.1.0^{210}.0^{48}.0^{1216}]heptadec-4(8)-en-14-yl]propanoic acid

SMILES

OC(CCN(C(C(C(C1)C2C3c(cc4)ccc4Cl)C4C1C2SC(N1)=C3SC1=O)=O)C4=O)=O

InChI

InChI=1S/C22H19ClN2O5S2/c23-9-3-1-8(2-4-9)13-14-10-7-11(17(14)31-19-18(13)32-22(30)24-19)16-15(10)20(28)25(21(16)29)6-5-12(26)27/h1-4,10-11,13-17H,5-7H2,(H,24,30)(H,26,27)

InChI Key

MATJXMNZTLPUPO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05838698

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

490.99

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.081

Distribution Coefficient, logD

-0.452

Water Solubility, LogSw

-3.13

Polar Surface Area

81.682

Acid Dissociation Constant (pKa)

4.87

Base Dissociation Constant (pKb)

-0.64

Number of Chiral Centers

7.00

Percent sp3 carbon bonding

45.50

D008-0166 in Drug Discovery

Included in Screening Libraries

Autophagy-Targeted Library (4564 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with D008-0166 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D008-0166?
Check Price and Availability of D008-0166, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of D008-0166 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D008-0166
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D008-0166
  • 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 D008-0166 available by request