K978-0088 Screening compound: 4-{2-[3-methyl-4-(3-methylphenyl)piperazino]-2-oxoethyl}-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione

K978-0088 Screening compound: 4-{2-[3-methyl-4-(3-methylphenyl)piperazino]-2-oxoethyl}-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione
K978-0088 Screening compound: 4-{2-[3-methyl-4-(3-methylphenyl)piperazino]-2-oxoethyl}-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound K978-0088
4-{2-[3-methyl-4-(3-methylphenyl)piperazino]-2-oxoethyl}-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione

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

K978-0088

Molecular Formula

C23H27N3O3 (C23 H27 N3 O3)

Compound Name

4-{2-[3-methyl-4-(3-methylphenyl)piperazino]-2-oxoethyl}-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione

IUPAC name

4-{2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl}-4-azatricyclo[5.2.1.0^{26}]dec-8-ene-35-dione

SMILES

CC(CN(CC1)C(CN(C(C2C3C4C=CC2C4)=O)C3=O)=O)N1c1cc(C)ccc1

InChI

InChI=1S/C23H27N3O3/c1-14-4-3-5-18(10-14)25-9-8-24(12-15(25)2)19(27)13-26-22(28)20-16-6-7-17(11-16)21(20)23(26)29/h3-7,10,15-17,20-21H,8-9,11-13H2,1-2H3

InChI Key

PVNSPNNSIGWTPP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15115593

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

393.49

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.920

Distribution Coefficient, logD

1.920

Water Solubility, LogSw

-2.39

Polar Surface Area

49.207

Acid Dissociation Constant (pKa)

18.15

Base Dissociation Constant (pKb)

4.16

Number of Chiral Centers

5.00

Percent sp3 carbon bonding

52.20

K978-0088 in Drug Discovery

Included in Screening Libraries

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

CNS MPO Library (28609 compounds)

Cysteine Proteases Inhibitors Library (7839 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • 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 K978-0088 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K978-0088?
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What is the minimum amount of K978-0088 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K978-0088
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K978-0088
  • 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 K978-0088 available by request