2360-0463 Screening compound: 4-(1,3-benzodioxol-5-yl)-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5,10-trione

2360-0463 Screening compound: 4-(1,3-benzodioxol-5-yl)-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5,10-trione
2360-0463 Screening compound: 4-(1,3-benzodioxol-5-yl)-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5,10-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound 2360-0463
4-(1,3-benzodioxol-5-yl)-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-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

2360-0463

Molecular Formula

C42H31NO7 (C42 H31 NO7)

Compound Name

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

IUPAC name

4-(2H-13-benzodioxol-5-yl)-89-bis(4-methoxyphenyl)-17-diphenyl-4-azatricyclo[5.2.1.0^{26}]dec-8-ene-3510-trione

SMILES

COc(cc1)ccc1C(C(C(C(C12c3ccccc3)C(N3c(cc4)cc5c4OCO5)=O)C3=O)(C2=O)c2ccccc2)=C1c(cc1)ccc1OC

InChI

InChI=1S/C42H31NO7/c1-47-30-18-13-25(14-19-30)34-35(26-15-20-31(48-2)21-16-26)42(28-11-7-4-8-12-28)37-36(41(34,40(42)46)27-9-5-3-6-10-27)38(44)43(39(37)45)29-17-22-32-33(23-29)50-24-49-32/h3-23,36-37H,24H2,1-2H3

InChI Key

ZYRBVNKMEVBWHM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01465230

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

661.71

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

6.880

Distribution Coefficient, logD

6.878

Water Solubility, LogSw

-5.78

Polar Surface Area

73.988

Acid Dissociation Constant (pKa)

9.59

Base Dissociation Constant (pKb)

-8.63

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

16.70

2360-0463 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 2360-0463 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2360-0463?
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What is the minimum amount of 2360-0463 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2360-0463
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2360-0463
  • 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 2360-0463 available by request