K891-0031 Screening compound: [3-amino-4-(2-thienyl)-6,7-dihydro-5H-cyclopenta[b]thieno[3,2-e]pyridin-2-yl](phenyl)methanone

K891-0031 Screening compound: [3-amino-4-(2-thienyl)-6,7-dihydro-5H-cyclopenta[b]thieno[3,2-e]pyridin-2-yl](phenyl)methanone
K891-0031 Screening compound: [3-amino-4-(2-thienyl)-6,7-dihydro-5H-cyclopenta[b]thieno[3,2-e]pyridin-2-yl](phenyl)methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound K891-0031
[3-amino-4-(2-thienyl)-6,7-dihydro-5H-cyclopenta[b]thieno[3,2-e]pyridin-2-yl](phenyl)methanone

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

K891-0031

Molecular Formula

C21H16N2OS2 (C21 H16 N2 OS2)

Compound Name

[3-amino-4-(2-thienyl)-6,7-dihydro-5H-cyclopenta[b]thieno[3,2-e]pyridin-2-yl](phenyl)methanone

IUPAC name

5-benzoyl-8-(thiophen-2-yl)-4-thia-2-azatricyclo[7.3.0.0^{37}]dodeca-13(7)58-tetraen-6-amine

SMILES

Nc1c(C(c2ccccc2)=O)sc2nc(CCC3)c3c(-c3cccs3)c12

InChI

InChI=1S/C21H16N2OS2/c22-18-17-16(15-10-5-11-25-15)13-8-4-9-14(13)23-21(17)26-20(18)19(24)12-6-2-1-3-7-12/h1-3,5-7,10-11H,4,8-9,22H2

InChI Key

MYYULIALHZRQNZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03664186

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

376.5

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

5.447

Distribution Coefficient, logD

5.446

Water Solubility, LogSw

-5.87

Polar Surface Area

45.346

Acid Dissociation Constant (pKa)

16.19

Base Dissociation Constant (pKb)

4.33

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.29

K891-0031 in Drug Discovery

Included in Screening Libraries

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

GPCR Targeted Library (31838 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 K891-0031 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K891-0031?
Check Price and Availability of K891-0031, 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 K891-0031 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K891-0031
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K891-0031
  • 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 K891-0031 available by request