3406-0439 Screening compound: 17-(2-nitrophenyl)-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione

3406-0439 Screening compound: 17-(2-nitrophenyl)-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione
3406-0439 Screening compound: 17-(2-nitrophenyl)-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 3406-0439
17-(2-nitrophenyl)-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione

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

3406-0439

Molecular Formula

C24H16N2O4 (C24 H16 N2 O4)

Compound Name

17-(2-nitrophenyl)-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione

IUPAC name

17-(2-nitrophenyl)-17-azapentacyclo[6.6.5.0^{27}.0^{914}.0^{1519}]nonadeca-2(7)359(14)1012-hexaene-1618-dione

SMILES

[O-][N+](c(cccc1)c1N(C(C(C1C2c3c4cccc3)C4c3c2cccc3)=O)C1=O)=O

InChI

InChI=1S/C24H16N2O4/c27-23-21-19-13-7-1-2-8-14(13)20(16-10-4-3-9-15(16)19)22(21)24(28)25(23)17-11-5-6-12-18(17)26(29)30/h1-12,19-22H

InChI Key

KMZITOSZKDEXQG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00336015

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

396.4

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.514

Distribution Coefficient, logD

3.514

Water Solubility, LogSw

-3.88

Polar Surface Area

61.229

Acid Dissociation Constant (pKa)

12.18

Base Dissociation Constant (pKb)

-11.64

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

16.70

3406-0439 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 3406-0439 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3406-0439?
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What is the minimum amount of 3406-0439 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3406-0439
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3406-0439
  • 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 3406-0439 available by request