5518-1689 Screening compound: 3-amino-N~2~-(3-chloro-4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]thieno[3,2-e]pyridine-2-carboxamide

5518-1689 Screening compound: 3-amino-N~2~-(3-chloro-4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]thieno[3,2-e]pyridine-2-carboxamide
5518-1689 Screening compound: 3-amino-N~2~-(3-chloro-4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]thieno[3,2-e]pyridine-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 5518-1689
3-amino-N~2~-(3-chloro-4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]thieno[3,2-e]pyridine-2-carboxamide

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

5518-1689

Molecular Formula

C20H20ClN3O2S (C20 H20 ClN3 O2 S)

Compound Name

3-amino-N~2~-(3-chloro-4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]thieno[3,2-e]pyridine-2-carboxamide

IUPAC name

6-amino-N-(3-chloro-4-methoxyphenyl)-4-thia-2-azatricyclo[7.5.0.0^{37}]tetradeca-13(7)58-tetraene-5-carboxamide

SMILES

COc(ccc(NC(c(sc1c2cc(CCCCC3)c3n1)c2N)=O)c1)c1Cl

InChI

InChI=1S/C20H20ClN3O2S/c1-26-16-8-7-12(10-14(16)21)23-19(25)18-17(22)13-9-11-5-3-2-4-6-15(11)24-20(13)27-18/h7-10H,2-6,22H2,1H3,(H,23,25)

InChI Key

XNCNPLQUZBLTHW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03235837

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

401.92

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.067

Distribution Coefficient, logD

5.065

Water Solubility, LogSw

-5.24

Polar Surface Area

61.819

Acid Dissociation Constant (pKa)

10.13

Base Dissociation Constant (pKb)

4.81

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.00

5518-1689 in Drug Discovery

Included in Screening Libraries

Therapeutical Diversity Annotated Library (7563 compounds)

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Endocrine
  • Immune system
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Mechanism of action:
  • Epigenetic
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 5518-1689 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5518-1689?
Check Price and Availability of 5518-1689, 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 5518-1689 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5518-1689
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5518-1689
  • 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 5518-1689 available by request