L585-0450 Screening compound: 3-{[2-(azepan-1-yl)pyridin-4-yl]methyl}-1-[3-(trifluoromethyl)phenyl]urea

L585-0450 Screening compound: 3-{[2-(azepan-1-yl)pyridin-4-yl]methyl}-1-[3-(trifluoromethyl)phenyl]urea
L585-0450 Screening compound: 3-{[2-(azepan-1-yl)pyridin-4-yl]methyl}-1-[3-(trifluoromethyl)phenyl]urea alternative view

Chemical Structure Depiction of ChemDiv screening compound L585-0450
3-{[2-(azepan-1-yl)pyridin-4-yl]methyl}-1-[3-(trifluoromethyl)phenyl]urea

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

L585-0450

Molecular Formula

C20H23F3N4O (C20 H23 F3 N4 O)

Compound Name

3-{[2-(azepan-1-yl)pyridin-4-yl]methyl}-1-[3-(trifluoromethyl)phenyl]urea

IUPAC name

3-{[2-(azepan-1-yl)pyridin-4-yl]methyl}-1-[3-(trifluoromethyl)phenyl]urea

SMILES

O=C(NCc1cc(N2CCCCCC2)ncc1)Nc1cccc(C(F)(F)F)c1

InChI

InChI=1S/C20H23F3N4O/c21-20(22,23)16-6-5-7-17(13-16)26-19(28)25-14-15-8-9-24-18(12-15)27-10-3-1-2-4-11-27/h5-9,12-13H,1-4,10-11,14H2,(H2,25,26,28)

InChI Key

DNYKOUFCEVGJFC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15131172

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

392.42

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.991

Distribution Coefficient, logD

4.987

Water Solubility, LogSw

-4.80

Polar Surface Area

46.158

Acid Dissociation Constant (pKa)

11.65

Base Dissociation Constant (pKb)

5.34

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.00

L585-0450 in Drug Discovery

Included in Screening Libraries

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

CNS BBB Library (22607 compounds)

CNS Targets (44014 compounds)

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

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with L585-0450 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound L585-0450?
Check Price and Availability of L585-0450, 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 L585-0450 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for L585-0450
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for L585-0450
  • 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 L585-0450 available by request