2039-0634 Screening compound: 2-(4-{2,2-dimethyl-4-oxo-1H,2H,3H,4H,5H,6H-benzo[a]phenanthridin-5-yl}-2-methoxyphenoxy)-5-nitrobenzonitrile

2039-0634 Screening compound: 2-(4-{2,2-dimethyl-4-oxo-1H,2H,3H,4H,5H,6H-benzo[a]phenanthridin-5-yl}-2-methoxyphenoxy)-5-nitrobenzonitrile
2039-0634 Screening compound: 2-(4-{2,2-dimethyl-4-oxo-1H,2H,3H,4H,5H,6H-benzo[a]phenanthridin-5-yl}-2-methoxyphenoxy)-5-nitrobenzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 2039-0634
2-(4-{2,2-dimethyl-4-oxo-1H,2H,3H,4H,5H,6H-benzo[a]phenanthridin-5-yl}-2-methoxyphenoxy)-5-nitrobenzonitrile

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

2039-0634

Molecular Formula

C33H27N3O5 (C33 H27 N3 O5)

Compound Name

2-(4-{2,2-dimethyl-4-oxo-1H,2H,3H,4H,5H,6H-benzo[a]phenanthridin-5-yl}-2-methoxyphenoxy)-5-nitrobenzonitrile

IUPAC name

2-(4-{22-dimethyl-4-oxo-1H2H3H4H5H6H-benzo[a]phenanthridin-5-yl}-2-methoxyphenoxy)-5-nitrobenzonitrile

SMILES

CC(C)(CC1=C2C(c(cc3)cc(OC)c3Oc(ccc([N+]([O-])=O)c3)c3C#N)Nc3c1c1ccccc1cc3)CC2=O

InChI

InChI=1S/C33H27N3O5/c1-33(2)16-24-30-23-7-5-4-6-19(23)8-11-25(30)35-32(31(24)26(37)17-33)20-9-12-28(29(15-20)40-3)41-27-13-10-22(36(38)39)14-21(27)18-34/h4-15,32,35H,16-17H2,1-3H3/t32-/m0/s1

InChI Key

LFGLALNIFBTZBB-YTTGMZPUSA-N

MDL Number (MFCD)

MFCD01161040

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

545.59

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

6.678

Distribution Coefficient, logD

6.678

Water Solubility, LogSw

-6.73

Polar Surface Area

89.921

Acid Dissociation Constant (pKa)

15.88

Base Dissociation Constant (pKb)

-2.66

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

21.20

2039-0634 in Drug Discovery

Included in Screening Libraries

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 2039-0634 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2039-0634?
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What is the minimum amount of 2039-0634 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2039-0634
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2039-0634
  • 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 2039-0634 available by request