4463-0190 Screening compound: 3,3-dimethyl-5-[1-(3-nitrophenyl)-1H-pyrrol-2-yl]-1H,2H,3H,4H,5H,6H-benzo[a]phenanthridin-1-one

4463-0190 Screening compound: 3,3-dimethyl-5-[1-(3-nitrophenyl)-1H-pyrrol-2-yl]-1H,2H,3H,4H,5H,6H-benzo[a]phenanthridin-1-one
4463-0190 Screening compound: 3,3-dimethyl-5-[1-(3-nitrophenyl)-1H-pyrrol-2-yl]-1H,2H,3H,4H,5H,6H-benzo[a]phenanthridin-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4463-0190
3,3-dimethyl-5-[1-(3-nitrophenyl)-1H-pyrrol-2-yl]-1H,2H,3H,4H,5H,6H-benzo[a]phenanthridin-1-one

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

4463-0190

Molecular Formula

C29H25N3O3 (C29 H25 N3 O3)

Compound Name

3,3-dimethyl-5-[1-(3-nitrophenyl)-1H-pyrrol-2-yl]-1H,2H,3H,4H,5H,6H-benzo[a]phenanthridin-1-one

IUPAC name

33-dimethyl-5-[1-(3-nitrophenyl)-1H-pyrrol-2-yl]-1H2H3H4H5H6H-benzo[a]phenanthridin-1-one

SMILES

CC(C)(CC1=C2c(c3ccccc3cc3)c3NC1c1cccn1-c1cccc([N+]([O-])=O)c1)CC2=O

InChI

InChI=1S/C29H25N3O3/c1-29(2)16-22-27(25(33)17-29)26-21-10-4-3-7-18(21)12-13-23(26)30-28(22)24-11-6-14-31(24)19-8-5-9-20(15-19)32(34)35/h3-15,28,30H,16-17H2,1-2H3/t28-/m1/s1

InChI Key

YOFOPOMZJDOQTJ-MUUNZHRXSA-N

MDL Number (MFCD)

MFCD03142345

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

463.54

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.299

Distribution Coefficient, logD

6.299

Water Solubility, LogSw

-6.70

Polar Surface Area

60.362

Acid Dissociation Constant (pKa)

15.54

Base Dissociation Constant (pKb)

-5.31

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.70

4463-0190 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 4463-0190 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4463-0190?
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What is the minimum amount of 4463-0190 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4463-0190
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4463-0190
  • 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 4463-0190 available by request