S513-0039 Screening compound: 7-[3,4-dihydro-2(1H)-isoquinolinylcarbonyl]-1-methyl-2-azepanone

S513-0039 Screening compound: 7-[3,4-dihydro-2(1H)-isoquinolinylcarbonyl]-1-methyl-2-azepanone
S513-0039 Screening compound: 7-[3,4-dihydro-2(1H)-isoquinolinylcarbonyl]-1-methyl-2-azepanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S513-0039
7-[3,4-dihydro-2(1H)-isoquinolinylcarbonyl]-1-methyl-2-azepanone

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

S513-0039

Molecular Formula

C17H22N2O2 (C17 H22 N2 O2)

Compound Name

7-[3,4-dihydro-2(1H)-isoquinolinylcarbonyl]-1-methyl-2-azepanone

IUPAC name

n/a

SMILES

CN(C(CCCC1)C(N(CC2)Cc3c2cccc3)=O)C1=O

InChI

InChI=1S/C17H22N2O2/c1-18-15(8-4-5-9-16(18)20)17(21)19-11-10-13-6-2-3-7-14(13)12-19/h2-3,6-7,15H,4-5,8-12H2,1H3/t15-/m0/s1

InChI Key

IOFGTXTWCXZOIF-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD30462601

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

286.37

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

1.649

Distribution Coefficient, logD

1.649

Water Solubility, LogSw

-2.06

Polar Surface Area

33.327

Acid Dissociation Constant (pKa)

20.97

Base Dissociation Constant (pKb)

-0.85

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

52.90

S513-0039 in Drug Discovery

Included in Screening Libraries

3D-Fragment Library (4274 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Fragments
  • Cyclic compounds
Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with S513-0039 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S513-0039?
Check Price and Availability of S513-0039, 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 S513-0039 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S513-0039
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S513-0039
  • 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 S513-0039 available by request