D008-0169 Screening compound: 14-(4-methoxyphenyl)-9-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

D008-0169 Screening compound: 14-(4-methoxyphenyl)-9-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
D008-0169 Screening compound: 14-(4-methoxyphenyl)-9-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 D008-0169
14-(4-methoxyphenyl)-9-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

D008-0169

Molecular Formula

C26H22N2O4S2 (C26 H22 N2 O4 S2)

Compound Name

14-(4-methoxyphenyl)-9-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

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

SMILES

COc(cc1)ccc1N(C(C(C(C1)C2C3c4ccccc4)C4C1C2SC(N1)=C3SC1=O)=O)C4=O

InChI

InChI=1S/C26H22N2O4S2/c1-32-14-9-7-13(8-10-14)28-24(29)19-15-11-16(20(19)25(28)30)21-18(15)17(12-5-3-2-4-6-12)22-23(33-21)27-26(31)34-22/h2-10,15-21H,11H2,1H3,(H,27,31)

InChI Key

YNPWPTSFHPOVDA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05838701

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

490.6

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.783

Distribution Coefficient, logD

3.783

Water Solubility, LogSw

-4.11

Polar Surface Area

59.980

Acid Dissociation Constant (pKa)

11.50

Base Dissociation Constant (pKb)

0.38

Number of Chiral Centers

7.00

Percent sp3 carbon bonding

34.60

References: we are preparing a list of scientific research reports with D008-0169 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of D008-0169 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D008-0169
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D008-0169
  • 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 D008-0169 available by request