8016-6776 Screening compound: N~5~-[3-methyl-1-(1-naphthylmethyl)-1H-pyrazol-5-yl]-1,3-benzodioxole-5-carboxamide

8016-6776 Screening compound: N~5~-[3-methyl-1-(1-naphthylmethyl)-1H-pyrazol-5-yl]-1,3-benzodioxole-5-carboxamide
8016-6776 Screening compound: N~5~-[3-methyl-1-(1-naphthylmethyl)-1H-pyrazol-5-yl]-1,3-benzodioxole-5-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-6776
N~5~-[3-methyl-1-(1-naphthylmethyl)-1H-pyrazol-5-yl]-1,3-benzodioxole-5-carboxamide

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

8016-6776

Molecular Formula

C23H19N3O3 (C23 H19 N3 O3)

Compound Name

N~5~-[3-methyl-1-(1-naphthylmethyl)-1H-pyrazol-5-yl]-1,3-benzodioxole-5-carboxamide

IUPAC name

N-{3-methyl-1-[(naphthalen-1-yl)methyl]-1H-pyrazol-5-yl}-2H-13-benzodioxole-5-carboxamide

SMILES

Cc1nn(Cc2cccc3ccccc23)c(NC(c(cc2)cc3c2OCO3)=O)c1

InChI

InChI=1S/C23H19N3O3/c1-15-11-22(24-23(27)17-9-10-20-21(12-17)29-14-28-20)26(25-15)13-18-7-4-6-16-5-2-3-8-19(16)18/h2-12H,13-14H2,1H3,(H,24,27)

InChI Key

LFAJYBAIWVFWMS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05858264

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

385.42

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.330

Distribution Coefficient, logD

4.330

Water Solubility, LogSw

-4.44

Polar Surface Area

54.279

Acid Dissociation Constant (pKa)

10.55

Base Dissociation Constant (pKb)

-1.42

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.04

8016-6776 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

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

Type II Kinase Inhibitors Library (6956 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Digestive system
  • Hemic and lymphatic
  • Endocrine
Targets:
  • Kinases
  • Kinases

References: we are preparing a list of scientific research reports with 8016-6776 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-6776?
Check Price and Availability of 8016-6776, 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 8016-6776 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-6776
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-6776
  • 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 8016-6776 available by request