8005-4505 Screening compound: 1,2-diamino-4-(1,3-benzodioxol-5-yl)-5-cyano-6-oxo-1,6-dihydro-3-pyridinyl cyanide

8005-4505 Screening compound: 1,2-diamino-4-(1,3-benzodioxol-5-yl)-5-cyano-6-oxo-1,6-dihydro-3-pyridinyl cyanide
8005-4505 Screening compound: 1,2-diamino-4-(1,3-benzodioxol-5-yl)-5-cyano-6-oxo-1,6-dihydro-3-pyridinyl cyanide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8005-4505
1,2-diamino-4-(1,3-benzodioxol-5-yl)-5-cyano-6-oxo-1,6-dihydro-3-pyridinyl cyanide

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

8005-4505

Molecular Formula

C14H9N5O3 (C14 H9 N5 O3)

Compound Name

1,2-diamino-4-(1,3-benzodioxol-5-yl)-5-cyano-6-oxo-1,6-dihydro-3-pyridinyl cyanide

IUPAC name

16-diamino-4-(2H-13-benzodioxol-5-yl)-2-oxo-12-dihydropyridine-35-dicarbonitrile

SMILES

NC(N(C(C(C#N)=C1c(cc2)cc3c2OCO3)=O)N)=C1C#N

InChI

InChI=1S/C14H9N5O3/c15-4-8-12(9(5-16)14(20)19(18)13(8)17)7-1-2-10-11(3-7)22-6-21-10/h1-3H,6,17-18H2

InChI Key

JCVXDXVSVBIWLP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00176145

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

295.26

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.261

Distribution Coefficient, logD

0.261

Water Solubility, LogSw

-1.59

Polar Surface Area

104.143

Acid Dissociation Constant (pKa)

11.44

Base Dissociation Constant (pKb)

-1.26

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

7.14

8005-4505 in Drug Discovery

Included in Screening Libraries

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

GABA Library (7115 compounds)

Receptor-type Protein Tyrosine Phosphatases Library (3746 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Eye
  • Cancer
  • Digestive system
  • Nervous system
  • Female
  • Metabolic
  • Endocrine
Targets:
  • GPCR
  • Ion Channels
  • Phosphatases
Mechanism of action:
  • Receptor's ligands
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 8005-4505 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8005-4505?
Check Price and Availability of 8005-4505, 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 8005-4505 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8005-4505
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8005-4505
  • 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 8005-4505 available by request