D426-0840 Screening compound: (9S)-14-(4-fluorophenyl)-9-(2-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

D426-0840 Screening compound: (9S)-14-(4-fluorophenyl)-9-(2-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
D426-0840 Screening compound: (9S)-14-(4-fluorophenyl)-9-(2-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 D426-0840
(9S)-14-(4-fluorophenyl)-9-(2-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

D426-0840

Molecular Formula

C25H19FN2O4S2 (C25 H19 FN2 O4 S2)

Compound Name

(9S)-14-(4-fluorophenyl)-9-(2-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

(9S)-14-(4-fluorophenyl)-9-(2-hydroxyphenyl)-37-dithia-514-diazapentacyclo[9.5.1.0^{210}.0^{48}.0^{1216}]heptadec-4(8)-ene-61315-trione

SMILES

Oc1c(C2C(SC(N3)=O)=C3SC(C(C3)C4C(N5c(cc6)ccc6F)=O)C2C3C4C5=O)cccc1

InChI

InChI=1S/C25H19FN2O4S2/c26-10-5-7-11(8-6-10)28-23(30)18-13-9-14(19(18)24(28)31)20-17(13)16(12-3-1-2-4-15(12)29)21-22(33-20)27-25(32)34-21/h1-8,13-14,16-20,29H,9H2,(H,27,32)/t13?,14?,16-,17?,18?,19?,20?/m1/s1

InChI Key

BBNFSWHWBFQHPY-SLQJSBHFSA-N

MDL Number (MFCD)

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

3.605

Distribution Coefficient, logD

3.605

Water Solubility, LogSw

-3.45

Polar Surface Area

68.985

Acid Dissociation Constant (pKa)

10.30

Base Dissociation Constant (pKb)

-14.27

Number of Chiral Centers

7.00

Percent sp3 carbon bonding

32.00

D426-0840 in Drug Discovery

Included in Screening Libraries

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with D426-0840 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D426-0840?
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What is the minimum amount of D426-0840 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D426-0840
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D426-0840
  • 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 D426-0840 available by request