1935-0191 Screening compound: 8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5,10-trione

1935-0191 Screening compound: 8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5,10-trione
1935-0191 Screening compound: 8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5,10-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound 1935-0191
8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5,10-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

1935-0191

Molecular Formula

C42H30F3NO5 (C42 H30 F3 NO5)

Compound Name

8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5,10-trione

IUPAC name

89-bis(4-methoxyphenyl)-17-diphenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.0^{26}]dec-8-ene-3510-trione

SMILES

COc(cc1)ccc1C(C(C(C(C12c3ccccc3)C(N3c4cccc(C(F)(F)F)c4)=O)C3=O)(C2=O)c2ccccc2)=C1c(cc1)ccc1OC

InChI

InChI=1S/C42H30F3NO5/c1-50-31-20-16-25(17-21-31)33-34(26-18-22-32(51-2)23-19-26)41(28-12-7-4-8-13-28)36-35(40(33,39(41)49)27-10-5-3-6-11-27)37(47)46(38(36)48)30-15-9-14-29(24-30)42(43,44)45/h3-24,35-36H,1-2H3

InChI Key

ZHQSGWPACXOBNV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00763247

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

685.7

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

7.781

Distribution Coefficient, logD

7.778

Water Solubility, LogSw

-5.95

Polar Surface Area

56.872

Acid Dissociation Constant (pKa)

9.59

Base Dissociation Constant (pKb)

-10.00

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

16.70

1935-0191 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 1935-0191 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 1935-0191 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1935-0191
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1935-0191
  • 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 1935-0191 available by request