S515-0039 Screening compound: 7-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)azepan-2-one

S515-0039 Screening compound: 7-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)azepan-2-one
S515-0039 Screening compound: 7-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)azepan-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S515-0039
7-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)azepan-2-one

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

S515-0039

Molecular Formula

C16H20N2O2 (C16 H20 N2 O2)

Compound Name

7-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)azepan-2-one

IUPAC name

7-(1234-tetrahydroisoquinoline-2-carbonyl)azepan-2-one

SMILES

O=C(C(CCCC1)NC1=O)N(CC1)Cc2c1cccc2

InChI

InChI=1S/C16H20N2O2/c19-15-8-4-3-7-14(17-15)16(20)18-10-9-12-5-1-2-6-13(12)11-18/h1-2,5-6,14H,3-4,7-11H2,(H,17,19)/t14-/m0/s1

InChI Key

PGIMTNLATRQDKQ-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD30462634

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

272.35

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

1.434

Distribution Coefficient, logD

1.434

Water Solubility, LogSw

-2.16

Polar Surface Area

42.526

Acid Dissociation Constant (pKa)

13.80

Base Dissociation Constant (pKb)

-1.52

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

S515-0039 in Drug Discovery

Included in Screening Libraries

3D-Fragment Library (4274 compounds)

3D-Pharmacophore Based Diversity Library (49813 compounds)

CNS MPO Library (28609 compounds)

Protein-Protein Interaction Library (218420 compounds)

Soluble Diversity Library (15920 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Fragments
  • Cyclic compounds
Therapeutical areas:
  • Nervous system
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with S515-0039 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S515-0039?
Check Price and Availability of S515-0039, 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 S515-0039 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S515-0039
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S515-0039
  • 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 S515-0039 available by request