2039-0561 Screening compound: 4-{2,2-dimethyl-4-oxo-1H,2H,3H,4H,5H,6H-benzo[a]phenanthridin-5-yl}phenyl 2-chloro-4,5-difluorobenzoate

2039-0561 Screening compound: 4-{2,2-dimethyl-4-oxo-1H,2H,3H,4H,5H,6H-benzo[a]phenanthridin-5-yl}phenyl 2-chloro-4,5-difluorobenzoate
2039-0561 Screening compound: 4-{2,2-dimethyl-4-oxo-1H,2H,3H,4H,5H,6H-benzo[a]phenanthridin-5-yl}phenyl 2-chloro-4,5-difluorobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2039-0561
4-{2,2-dimethyl-4-oxo-1H,2H,3H,4H,5H,6H-benzo[a]phenanthridin-5-yl}phenyl 2-chloro-4,5-difluorobenzoate

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

2039-0561

Molecular Formula

C32H24ClF2NO3 (C32 H24 ClF2 NO3)

Compound Name

4-{2,2-dimethyl-4-oxo-1H,2H,3H,4H,5H,6H-benzo[a]phenanthridin-5-yl}phenyl 2-chloro-4,5-difluorobenzoate

IUPAC name

4-{22-dimethyl-4-oxo-1H2H3H4H5H6H-benzo[a]phenanthridin-5-yl}phenyl 2-chloro-45-difluorobenzoate

SMILES

CC(C)(CC1=C2C(c(cc3)ccc3OC(c(cc(c(F)c3)F)c3Cl)=O)Nc3c1c1ccccc1cc3)CC2=O

InChI

InChI=1S/C32H24ClF2NO3/c1-32(2)15-22-28-20-6-4-3-5-17(20)9-12-26(28)36-30(29(22)27(37)16-32)18-7-10-19(11-8-18)39-31(38)21-13-24(34)25(35)14-23(21)33/h3-14,30,36H,15-16H2,1-2H3/t30-/m0/s1

InChI Key

RWLKANWKVYGUMQ-PMERELPUSA-N

MDL Number (MFCD)

MFCD01360160

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

544

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

7.700

Distribution Coefficient, logD

7.700

Water Solubility, LogSw

-6.81

Polar Surface Area

45.310

Acid Dissociation Constant (pKa)

15.38

Base Dissociation Constant (pKb)

-4.10

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

18.80

2039-0561 in Drug Discovery

Included in Screening Libraries

MCL1 Targeted Library (12200 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic

References: we are preparing a list of scientific research reports with 2039-0561 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2039-0561?
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What is the minimum amount of 2039-0561 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2039-0561
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2039-0561
  • 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 2039-0561 available by request