K839-0045 Screening compound: 1-[(8-hydroxy-5-nitroquinolin-7-yl)(phenyl)methyl]-3,3-dimethylurea

K839-0045 Screening compound: 1-[(8-hydroxy-5-nitroquinolin-7-yl)(phenyl)methyl]-3,3-dimethylurea
K839-0045 Screening compound: 1-[(8-hydroxy-5-nitroquinolin-7-yl)(phenyl)methyl]-3,3-dimethylurea alternative view

Chemical Structure Depiction of ChemDiv screening compound K839-0045
1-[(8-hydroxy-5-nitroquinolin-7-yl)(phenyl)methyl]-3,3-dimethylurea

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

K839-0045

Molecular Formula

C19H18N4O4 (C19 H18 N4 O4)

Compound Name

1-[(8-hydroxy-5-nitroquinolin-7-yl)(phenyl)methyl]-3,3-dimethylurea

IUPAC name

1-[(8-hydroxy-5-nitroquinolin-7-yl)(phenyl)methyl]-33-dimethylurea

SMILES

CN(C)C(NC(c1ccccc1)c(cc(c1cccnc11)[N+]([O-])=O)c1O)=O

InChI

InChI=1S/C19H18N4O4/c1-22(2)19(25)21-16(12-7-4-3-5-8-12)14-11-15(23(26)27)13-9-6-10-20-17(13)18(14)24/h3-11,16,24H,1-2H3,(H,21,25)/t16-/m0/s1

InChI Key

VTVQJSLLZFZDJG-INIZCTEOSA-N

MDL Number (MFCD)

MFCD02732324

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

366.38

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.760

Distribution Coefficient, logD

2.356

Water Solubility, LogSw

-3.31

Polar Surface Area

83.556

Acid Dissociation Constant (pKa)

7.21

Base Dissociation Constant (pKb)

1.97

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

15.80

K839-0045 in Drug Discovery

Included in Screening Libraries

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

Chelators targeting matrix metalloproteinases library (8930 compounds)

DGK Inhibitors Library (10558 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Cardiovascular
  • Cancer
  • Digestive system
  • Hemic and lymphatic
  • Skin
  • Metabolic
  • Immune system
Targets:
  • Proteases
  • Kinases

References: we are preparing a list of scientific research reports with K839-0045 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K839-0045?
Check Price and Availability of K839-0045, 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 K839-0045 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K839-0045
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K839-0045
  • 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 K839-0045 available by request