8016-8193 Screening compound: N-[(adamantan-1-yl)methyl]-8-methoxy-6-nitro-2-oxo-2H-chromene-3-carboxamide

8016-8193 Screening compound: N-[(adamantan-1-yl)methyl]-8-methoxy-6-nitro-2-oxo-2H-chromene-3-carboxamide
8016-8193 Screening compound: N-[(adamantan-1-yl)methyl]-8-methoxy-6-nitro-2-oxo-2H-chromene-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-8193
N-[(adamantan-1-yl)methyl]-8-methoxy-6-nitro-2-oxo-2H-chromene-3-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

8016-8193

Molecular Formula

C22H24N2O6 (C22 H24 N2 O6)

Compound Name

N-[(adamantan-1-yl)methyl]-8-methoxy-6-nitro-2-oxo-2H-chromene-3-carboxamide

IUPAC name

N-[(adamantan-1-yl)methyl]-8-methoxy-6-nitro-2-oxo-2H-chromene-3-carboxamide

SMILES

COc(cc(cc1C=C2C(NCC3(CC(C4)C5)CC5CC4C3)=O)[N+]([O-])=O)c1OC2=O

InChI

InChI=1S/C22H24N2O6/c1-29-18-7-16(24(27)28)5-15-6-17(21(26)30-19(15)18)20(25)23-11-22-8-12-2-13(9-22)4-14(3-12)10-22/h5-7,12-14H,2-4,8-11H2,1H3,(H,23,25)

InChI Key

VBVSWTNTQURHAB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05859453

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

412.44

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.186

Distribution Coefficient, logD

4.186

Water Solubility, LogSw

-4.50

Polar Surface Area

86.303

Acid Dissociation Constant (pKa)

11.72

Base Dissociation Constant (pKb)

-0.68

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

54.50

8016-8193 in Drug Discovery

Included in Screening Libraries

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

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 8016-8193 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-8193?
Check Price and Availability of 8016-8193, 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 8016-8193 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-8193
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-8193
  • 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 8016-8193 available by request