3347-0009 Screening compound: 3-(azepane-1-carbonyl)-2-(4-methoxybenzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline

3347-0009 Screening compound: 3-(azepane-1-carbonyl)-2-(4-methoxybenzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline
3347-0009 Screening compound: 3-(azepane-1-carbonyl)-2-(4-methoxybenzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline alternative view

Chemical Structure Depiction of ChemDiv screening compound 3347-0009
3-(azepane-1-carbonyl)-2-(4-methoxybenzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline

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

3347-0009

Molecular Formula

C23H28N2O4S (C23 H28 N2 O4 S)

Compound Name

3-(azepane-1-carbonyl)-2-(4-methoxybenzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline

IUPAC name

3-(azepane-1-carbonyl)-2-(4-methoxybenzenesulfonyl)-1234-tetrahydroisoquinoline

SMILES

COc(cc1)ccc1S(N(Cc1c(C2)cccc1)C2C(N1CCCCCC1)=O)(=O)=O

InChI

InChI=1S/C23H28N2O4S/c1-29-20-10-12-21(13-11-20)30(27,28)25-17-19-9-5-4-8-18(19)16-22(25)23(26)24-14-6-2-3-7-15-24/h4-5,8-13,22H,2-3,6-7,14-17H2,1H3/t22-/m0/s1

InChI Key

TWXBSGCKPOVUFL-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD02369507

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

428.55

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.146

Distribution Coefficient, logD

4.146

Water Solubility, LogSw

-4.10

Polar Surface Area

56.605

Acid Dissociation Constant (pKa)

17.80

Base Dissociation Constant (pKb)

-0.77

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

43.50

3347-0009 in Drug Discovery

Included in Screening Libraries

GPCR Targeted Library (31838 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 3347-0009 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3347-0009?
Check Price and Availability of 3347-0009, 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 3347-0009 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3347-0009
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3347-0009
  • 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 3347-0009 available by request