K891-0416 Screening compound: ethyl 3-amino-4-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]thieno[3,2-e]pyridine-2-carboxylate

K891-0416 Screening compound: ethyl 3-amino-4-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]thieno[3,2-e]pyridine-2-carboxylate
K891-0416 Screening compound: ethyl 3-amino-4-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]thieno[3,2-e]pyridine-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound K891-0416
ethyl 3-amino-4-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]thieno[3,2-e]pyridine-2-carboxylate

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

K891-0416

Molecular Formula

C21H21ClN2O2S (C21 H21 ClN2 O2 S)

Compound Name

ethyl 3-amino-4-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]thieno[3,2-e]pyridine-2-carboxylate

IUPAC name

ethyl 6-amino-8-(4-chlorophenyl)-4-thia-2-azatricyclo[7.5.0.0^{37}]tetradeca-1(9)257-tetraene-5-carboxylate

SMILES

CCOC(c(sc1c2c(-c(cc3)ccc3Cl)c(CCCCC3)c3n1)c2N)=O

InChI

InChI=1S/C21H21ClN2O2S/c1-2-26-21(25)19-18(23)17-16(12-8-10-13(22)11-9-12)14-6-4-3-5-7-15(14)24-20(17)27-19/h8-11H,2-7,23H2,1H3

InChI Key

TXTKJWQZQAWBKF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03665974

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

400.93

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.394

Distribution Coefficient, logD

6.366

Water Solubility, LogSw

-6.44

Polar Surface Area

51.580

Acid Dissociation Constant (pKa)

18.37

Base Dissociation Constant (pKb)

6.22

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

K891-0416 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Antiviral Library (67538 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Protein-Protein Interaction Library (218420 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Antiviral
  • Infections
  • Immune system
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with K891-0416 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K891-0416?
Check Price and Availability of K891-0416, 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 K891-0416 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K891-0416
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K891-0416
  • 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 K891-0416 available by request