8017-6394 Screening compound: 4,9-dioxo-1-{3-[4-(2-pyridyl)piperazino]propyl}-4,9-dihydro-1H-naphtho[2,3-d][1,2,3]triazol-2-ium-2-olate

8017-6394 Screening compound: 4,9-dioxo-1-{3-[4-(2-pyridyl)piperazino]propyl}-4,9-dihydro-1H-naphtho[2,3-d][1,2,3]triazol-2-ium-2-olate
8017-6394 Screening compound: 4,9-dioxo-1-{3-[4-(2-pyridyl)piperazino]propyl}-4,9-dihydro-1H-naphtho[2,3-d][1,2,3]triazol-2-ium-2-olate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-6394
4,9-dioxo-1-{3-[4-(2-pyridyl)piperazino]propyl}-4,9-dihydro-1H-naphtho[2,3-d][1,2,3]triazol-2-ium-2-olate

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

8017-6394

Molecular Formula

C22H22N6O3 (C22 H22 N6 O3)

Compound Name

4,9-dioxo-1-{3-[4-(2-pyridyl)piperazino]propyl}-4,9-dihydro-1H-naphtho[2,3-d][1,2,3]triazol-2-ium-2-olate

IUPAC name

49-dioxo-1-{3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}-1H4H9H-naphtho[23-d][123]triazol-2-ium-2-olate

SMILES

[O-][n+]1nc(C(c(cccc2)c2C2=O)=O)c2n1CCCN(CC1)CCN1c1ncccc1

InChI

InChI=1S/C22H22N6O3/c29-21-16-6-1-2-7-17(16)22(30)20-19(21)24-28(31)27(20)11-5-10-25-12-14-26(15-13-25)18-8-3-4-9-23-18/h1-4,6-9H,5,10-15H2

InChI Key

CNLPWXRRBOOKRW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06617104

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

418.46

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.872

Distribution Coefficient, logD

1.511

Water Solubility, LogSw

-2.36

Polar Surface Area

78.157

Acid Dissociation Constant (pKa)

23.60

Base Dissociation Constant (pKb)

7.51

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.82

8017-6394 in Drug Discovery

Included in Screening Libraries

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

DGK Inhibitors Library (10558 compounds)

Akt-Targeted Library (14764 compounds)

Antibacterial Compounds Library (13827 compounds)

Opportunistic Pathogens of Immunocompromised Hosts Annotated Library (1773 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Hemic and lymphatic
  • Skin
  • Metabolic
  • Immune system
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Infections
  • Immune system
  • animal
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Kinases
  • Kinases
  • Phosphatases

References: we are preparing a list of scientific research reports with 8017-6394 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-6394?
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What is the minimum amount of 8017-6394 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-6394
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-6394
  • 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 8017-6394 available by request