K978-0394 Screening compound: ethyl 4-{[3-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)propanoyl]amino}tetrahydro-1(2H)-pyridinecarboxylate

K978-0394 Screening compound: ethyl 4-{[3-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)propanoyl]amino}tetrahydro-1(2H)-pyridinecarboxylate
K978-0394 Screening compound: ethyl 4-{[3-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)propanoyl]amino}tetrahydro-1(2H)-pyridinecarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound K978-0394
ethyl 4-{[3-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)propanoyl]amino}tetrahydro-1(2H)-pyridinecarboxylate

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

K978-0394

Molecular Formula

C20H27N3O5 (C20 H27 N3 O5)

Compound Name

ethyl 4-{[3-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)propanoyl]amino}tetrahydro-1(2H)-pyridinecarboxylate

IUPAC name

ethyl 4-(3-{35-dioxo-4-azatricyclo[5.2.1.0^{26}]dec-8-en-4-yl}propanamido)piperidine-1-carboxylate

SMILES

CCOC(N(CC1)CCC1NC(CCN(C(C1C2C3C=CC1C3)=O)C2=O)=O)=O

InChI

InChI=1S/C20H27N3O5/c1-2-28-20(27)22-8-5-14(6-9-22)21-15(24)7-10-23-18(25)16-12-3-4-13(11-12)17(16)19(23)26/h3-4,12-14,16-17H,2,5-11H2,1H3,(H,21,24)

InChI Key

JRKZFRRAYVKIKE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05028544

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

389.45

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.582

Distribution Coefficient, logD

0.582

Water Solubility, LogSw

-1.21

Polar Surface Area

77.291

Acid Dissociation Constant (pKa)

15.80

Base Dissociation Constant (pKb)

0.73

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

70.00

K978-0394 in Drug Discovery

Included in Screening Libraries

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

Cysteine Proteases Inhibitors Library (7839 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Nervous system
  • Cardiovascular
  • Skin
  • Metabolic
  • Endocrine
  • Immune system
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with K978-0394 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K978-0394?
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What is the minimum amount of K978-0394 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K978-0394
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K978-0394
  • 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 K978-0394 available by request