S570-0414 Screening compound: N-{[1-(cyclopropylmethyl)-2-oxo-1,2,3,4,4a,5,6,7-octahydroquinolin-4a-yl]methyl}-2,5-difluorobenzamide

S570-0414 Screening compound: N-{[1-(cyclopropylmethyl)-2-oxo-1,2,3,4,4a,5,6,7-octahydroquinolin-4a-yl]methyl}-2,5-difluorobenzamide
S570-0414 Screening compound: N-{[1-(cyclopropylmethyl)-2-oxo-1,2,3,4,4a,5,6,7-octahydroquinolin-4a-yl]methyl}-2,5-difluorobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S570-0414
N-{[1-(cyclopropylmethyl)-2-oxo-1,2,3,4,4a,5,6,7-octahydroquinolin-4a-yl]methyl}-2,5-difluorobenzamide

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

S570-0414

Molecular Formula

C21H24F2N2O2 (C21 H24 F2 N2 O2)

Compound Name

N-{[1-(cyclopropylmethyl)-2-oxo-1,2,3,4,4a,5,6,7-octahydroquinolin-4a-yl]methyl}-2,5-difluorobenzamide

IUPAC name

N-{[1-(cyclopropylmethyl)-2-oxo-12344a567-octahydroquinolin-4a-yl]methyl}-25-difluorobenzamide

SMILES

O=C(c(cc(cc1)F)c1F)NCC1(CCC(N2CC3CC3)=O)C2=CCCC1

InChI

InChI=1S/C21H24F2N2O2/c22-15-6-7-17(23)16(11-15)20(27)24-13-21-9-2-1-3-18(21)25(12-14-4-5-14)19(26)8-10-21/h3,6-7,11,14H,1-2,4-5,8-10,12-13H2,(H,24,27)/t21-/m0/s1

InChI Key

XHGIJIZWUGMLCG-NRFANRHFSA-N

MDL Number (MFCD)

MFCD31960493

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

374.43

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.549

Distribution Coefficient, logD

4.548

Water Solubility, LogSw

-4.36

Polar Surface Area

40.566

Acid Dissociation Constant (pKa)

11.38

Base Dissociation Constant (pKb)

4.54

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

52.38

S570-0414 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)

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Ion Channels Focused Library (26372 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Nervous system
  • Nervous system
  • Cardiovascular
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
  • Cyclic compounds
Targets:
  • Ion Channels
Agro:
  • Agro

References: we are preparing a list of scientific research reports with S570-0414 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S570-0414?
Check Price and Availability of S570-0414, 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 S570-0414 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S570-0414
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S570-0414
  • 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 S570-0414 available by request