5042-0805 Screening compound: 3-[7-(3-hydroxy-3-oxopropyl)-1,3,6,8-tetraoxo-1,3,6,8-tetrahydrobenzo[lmn][3,8]phenanthrolin-2-yl]propanoic acid

5042-0805 Screening compound: 3-[7-(3-hydroxy-3-oxopropyl)-1,3,6,8-tetraoxo-1,3,6,8-tetrahydrobenzo[lmn][3,8]phenanthrolin-2-yl]propanoic acid
5042-0805 Screening compound: 3-[7-(3-hydroxy-3-oxopropyl)-1,3,6,8-tetraoxo-1,3,6,8-tetrahydrobenzo[lmn][3,8]phenanthrolin-2-yl]propanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 5042-0805
3-[7-(3-hydroxy-3-oxopropyl)-1,3,6,8-tetraoxo-1,3,6,8-tetrahydrobenzo[lmn][3,8]phenanthrolin-2-yl]propanoic acid

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

5042-0805

Molecular Formula

C20H14N2O8 (C20 H14 N2 O8)

Compound Name

3-[7-(3-hydroxy-3-oxopropyl)-1,3,6,8-tetraoxo-1,3,6,8-tetrahydrobenzo[lmn][3,8]phenanthrolin-2-yl]propanoic acid

IUPAC name

3-[13-(2-carboxyethyl)-571214-tetraoxo-613-diazatetracyclo[6.6.2.0^{416}.0^{1115}]hexadeca-138(16)911(15)-pentaen-6-yl]propanoic acid

SMILES

OC(CCN(C(c(cc1)c(c2ccc3C(N4CCC(O)=O)=O)c3c1C4=O)=O)C2=O)=O

InChI

InChI=1S/C20H14N2O8/c23-13(24)5-7-21-17(27)9-1-2-10-16-12(4-3-11(15(9)16)19(21)29)20(30)22(18(10)28)8-6-14(25)26/h1-4H,5-8H2,(H,23,24)(H,25,26)

InChI Key

ZEZKVZVQCFLZIA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02767212

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

410.34

Hydrogen Bond Acceptors Count

14.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

-0.632

Distribution Coefficient, logD

-3.165

Water Solubility, LogSw

-2.21

Polar Surface Area

115.008

Acid Dissociation Constant (pKa)

4.87

Base Dissociation Constant (pKb)

-8.41

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.00

5042-0805 in Drug Discovery

Included in Screening Libraries

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Endocrine
  • Immune system
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with 5042-0805 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5042-0805?
Check Price and Availability of 5042-0805, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 5042-0805 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5042-0805
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5042-0805
  • 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 5042-0805 available by request