S570-0512 Screening compound: 3-(1,3-benzothiazol-2-yl)-N-{[1-(2-methoxyethyl)-2-oxo-1,2,3,4,4a,5,6,7-octahydroquinolin-4a-yl]methyl}propanamide

S570-0512 Screening compound: 3-(1,3-benzothiazol-2-yl)-N-{[1-(2-methoxyethyl)-2-oxo-1,2,3,4,4a,5,6,7-octahydroquinolin-4a-yl]methyl}propanamide
S570-0512 Screening compound: 3-(1,3-benzothiazol-2-yl)-N-{[1-(2-methoxyethyl)-2-oxo-1,2,3,4,4a,5,6,7-octahydroquinolin-4a-yl]methyl}propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S570-0512
3-(1,3-benzothiazol-2-yl)-N-{[1-(2-methoxyethyl)-2-oxo-1,2,3,4,4a,5,6,7-octahydroquinolin-4a-yl]methyl}propanamide

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

S570-0512

Molecular Formula

C23H29N3O3S (C23 H29 N3 O3 S)

Compound Name

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

IUPAC name

3-(13-benzothiazol-2-yl)-N-{[1-(2-methoxyethyl)-2-oxo-12344a567-octahydroquinolin-4a-yl]methyl}propanamide

SMILES

COCCN1C2=CCCCC2(CNC(CCc2nc(cccc3)c3s2)=O)CCC1=O

InChI

InChI=1S/C23H29N3O3S/c1-29-15-14-26-19-8-4-5-12-23(19,13-11-22(26)28)16-24-20(27)9-10-21-25-17-6-2-3-7-18(17)30-21/h2-3,6-8H,4-5,9-16H2,1H3,(H,24,27)/t23-/m0/s1

InChI Key

UXYZPXDBBWGQFN-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD31960548

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

427.57

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.600

Distribution Coefficient, logD

3.600

Water Solubility, LogSw

-3.64

Polar Surface Area

58.638

Acid Dissociation Constant (pKa)

14.39

Base Dissociation Constant (pKb)

2.33

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

52.17

S570-0512 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

KRAS-Targeted Library (16000 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)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
  • Mimetics
  • Cyclic compounds
Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with S570-0512 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S570-0512?
Check Price and Availability of S570-0512, 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 S570-0512 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S570-0512
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S570-0512
  • 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 S570-0512 available by request