D008-0016 Screening compound: 9-(4-hydroxyphenyl)-14-[3-(trifluoromethyl)phenyl]-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

D008-0016 Screening compound: 9-(4-hydroxyphenyl)-14-[3-(trifluoromethyl)phenyl]-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
D008-0016 Screening compound: 9-(4-hydroxyphenyl)-14-[3-(trifluoromethyl)phenyl]-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 D008-0016
9-(4-hydroxyphenyl)-14-[3-(trifluoromethyl)phenyl]-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

D008-0016

Molecular Formula

C26H19F3N2O4S2 (C26 H19 F3 N2 O4 S2)

Compound Name

9-(4-hydroxyphenyl)-14-[3-(trifluoromethyl)phenyl]-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

9-(4-hydroxyphenyl)-14-[3-(trifluoromethyl)phenyl]-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(N5c6cc(C(F)(F)F)ccc6)=O)C2C3C4C5=O)cc1

InChI

InChI=1S/C26H19F3N2O4S2/c27-26(28,29)11-2-1-3-12(8-11)31-23(33)18-14-9-15(19(18)24(31)34)20-17(14)16(10-4-6-13(32)7-5-10)21-22(36-20)30-25(35)37-21/h1-8,14-20,32H,9H2,(H,30,35)

InChI Key

FELUIYKQARLEKP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03676877

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

544.58

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.033

Distribution Coefficient, logD

4.033

Water Solubility, LogSw

-4.30

Polar Surface Area

70.053

Acid Dissociation Constant (pKa)

10.42

Base Dissociation Constant (pKb)

-0.64

Number of Chiral Centers

7.00

Percent sp3 carbon bonding

34.60

References: we are preparing a list of scientific research reports with D008-0016 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D008-0016?
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What is the minimum amount of D008-0016 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D008-0016
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D008-0016
  • 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 D008-0016 available by request