8004-9045 Screening compound: 2-benzoyl-1-(2H-1,3-benzodioxol-5-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

8004-9045 Screening compound: 2-benzoyl-1-(2H-1,3-benzodioxol-5-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
8004-9045 Screening compound: 2-benzoyl-1-(2H-1,3-benzodioxol-5-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole alternative view

Chemical Structure Depiction of ChemDiv screening compound 8004-9045
2-benzoyl-1-(2H-1,3-benzodioxol-5-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

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

8004-9045

Molecular Formula

C25H20N2O3 (C25 H20 N2 O3)

Compound Name

2-benzoyl-1-(2H-1,3-benzodioxol-5-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

IUPAC name

2-benzoyl-1-(2H-13-benzodioxol-5-yl)-1H2H3H4H9H-pyrido[34-b]indole

SMILES

O=C(c1ccccc1)N(CCc1c2[nH]c3c1cccc3)C2c(cc1)cc2c1OCO2

InChI

InChI=1S/C25H20N2O3/c28-25(16-6-2-1-3-7-16)27-13-12-19-18-8-4-5-9-20(18)26-23(19)24(27)17-10-11-21-22(14-17)30-15-29-21/h1-11,14,24,26H,12-13,15H2/t24-/m1/s1

InChI Key

GCLJPKLHDJYKDA-XMMPIXPASA-N

MDL Number (MFCD)

MFCD00287350

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

396.45

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.932

Distribution Coefficient, logD

4.932

Water Solubility, LogSw

-5.15

Polar Surface Area

43.187

Acid Dissociation Constant (pKa)

18.36

Base Dissociation Constant (pKb)

-3.52

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

16.00

8004-9045 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

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

DGK Inhibitors Library (10558 compounds)

Therapeutical Diversity Annotated Library (7563 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Cancer
  • Digestive system
  • Hemic and lymphatic
  • Skin
  • Metabolic
  • Immune system
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 8004-9045 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8004-9045?
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What is the minimum amount of 8004-9045 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8004-9045
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8004-9045
  • 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 8004-9045 available by request