S570-0731 Screening compound: N-[(1-benzyl-2-oxo-1,2,3,4,4a,5,6,7-octahydroquinolin-4a-yl)methyl]-3-methylbutanamide

S570-0731 Screening compound: N-[(1-benzyl-2-oxo-1,2,3,4,4a,5,6,7-octahydroquinolin-4a-yl)methyl]-3-methylbutanamide
S570-0731 Screening compound: N-[(1-benzyl-2-oxo-1,2,3,4,4a,5,6,7-octahydroquinolin-4a-yl)methyl]-3-methylbutanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S570-0731
N-[(1-benzyl-2-oxo-1,2,3,4,4a,5,6,7-octahydroquinolin-4a-yl)methyl]-3-methylbutanamide

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

S570-0731

Molecular Formula

C22H30N2O2 (C22 H30 N2 O2)

Compound Name

N-[(1-benzyl-2-oxo-1,2,3,4,4a,5,6,7-octahydroquinolin-4a-yl)methyl]-3-methylbutanamide

IUPAC name

N-[(1-benzyl-2-oxo-12344a567-octahydroquinolin-4a-yl)methyl]-3-methylbutanamide

SMILES

CC(C)CC(NCC1(CCC(N2Cc3ccccc3)=O)C2=CCCC1)=O

InChI

InChI=1S/C22H30N2O2/c1-17(2)14-20(25)23-16-22-12-7-6-10-19(22)24(21(26)11-13-22)15-18-8-4-3-5-9-18/h3-5,8-10,17H,6-7,11-16H2,1-2H3,(H,23,25)/t22-/m0/s1

InChI Key

OBDRVHRTQUEORO-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD31978800

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

354.49

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.413

Distribution Coefficient, logD

4.413

Water Solubility, LogSw

-4.20

Polar Surface Area

40.101

Acid Dissociation Constant (pKa)

14.34

Base Dissociation Constant (pKb)

0.23

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

54.54

S570-0731 in Drug Discovery

Included in Screening Libraries

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

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

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Anti-HIV1 Library (19540 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
  • Cyclic compounds
Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with S570-0731 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S570-0731?
Check Price and Availability of S570-0731, 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 S570-0731 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S570-0731
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S570-0731
  • 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 S570-0731 available by request