D008-0161 Screening compound: 14-(4-fluorophenyl)-9-(4-hydroxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.0~2,10~.0~4,8~.0~12,16~]heptadec-4(8)-ene-6,13,15-trione

D008-0161 Screening compound: 14-(4-fluorophenyl)-9-(4-hydroxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.0~2,10~.0~4,8~.0~12,16~]heptadec-4(8)-ene-6,13,15-trione
D008-0161 Screening compound: 14-(4-fluorophenyl)-9-(4-hydroxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.0~2,10~.0~4,8~.0~12,16~]heptadec-4(8)-ene-6,13,15-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound D008-0161
14-(4-fluorophenyl)-9-(4-hydroxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.0~2,10~.0~4,8~.0~12,16~]heptadec-4(8)-ene-6,13,15-trione

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

D008-0161

Molecular Formula

C25H19FN2O4S2 (C25 H19 FN2 O4 S2)

Compound Name

14-(4-fluorophenyl)-9-(4-hydroxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.0~2,10~.0~4,8~.0~12,16~]heptadec-4(8)-ene-6,13,15-trione

IUPAC name

14-(4-fluorophenyl)-9-(4-hydroxyphenyl)-37-dithia-514-diazapentacyclo[9.5.1.0^{210}.0^{48}.0^{1216}]heptadec-4(8)-ene-61315-trione

SMILES

Oc1ccc(C2C(SC(N3)=O)=C3SC(C(C3)C4C(N5c(cc6)ccc6F)=O)C2C3C4C5=O)cc1

InChI

InChI=1S/C25H19FN2O4S2/c26-11-3-5-12(6-4-11)28-23(30)18-14-9-15(19(18)24(28)31)20-17(14)16(10-1-7-13(29)8-2-10)21-22(33-20)27-25(32)34-21/h1-8,14-20,29H,9H2,(H,27,32)

InChI Key

WAIVVPIJQYNADL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05838758

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

494.57

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.206

Distribution Coefficient, logD

3.205

Water Solubility, LogSw

-3.42

Polar Surface Area

70.053

Acid Dissociation Constant (pKa)

10.42

Base Dissociation Constant (pKb)

0.38

Number of Chiral Centers

7.00

Percent sp3 carbon bonding

32.00

D008-0161 in Drug Discovery

Included in Screening Libraries

KRAS-Targeted Library (16000 compounds)

Antibacterial Compounds Library (13827 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Infections
  • Immune system
  • animal
Targets:
  • Kinases
Agro:
  • Agro

References: we are preparing a list of scientific research reports with D008-0161 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D008-0161?
Check Price and Availability of D008-0161, 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 D008-0161 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D008-0161
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D008-0161
  • 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 D008-0161 available by request