K978-0288 Screening compound: 3-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)-N~1~-{5-[(4-nitrophenyl)sulfonyl]-1,3-thiazol-2-yl}propanamide

K978-0288 Screening compound: 3-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)-N~1~-{5-[(4-nitrophenyl)sulfonyl]-1,3-thiazol-2-yl}propanamide
K978-0288 Screening compound: 3-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)-N~1~-{5-[(4-nitrophenyl)sulfonyl]-1,3-thiazol-2-yl}propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K978-0288
3-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)-N~1~-{5-[(4-nitrophenyl)sulfonyl]-1,3-thiazol-2-yl}propanamide

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

K978-0288

Molecular Formula

C21H18N4O7S2 (C21 H18 N4 O7 S2)

Compound Name

3-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)-N~1~-{5-[(4-nitrophenyl)sulfonyl]-1,3-thiazol-2-yl}propanamide

IUPAC name

3-{35-dioxo-4-azatricyclo[5.2.1.0^{26}]dec-8-en-4-yl}-N-[5-(4-nitrobenzenesulfonyl)-13-thiazol-2-yl]propanamide

SMILES

[O-][N+](c(cc1)ccc1S(c1cnc(NC(CCN(C(C2C3C4C=CC2C4)=O)C3=O)=O)s1)(=O)=O)=O

InChI

InChI=1S/C21H18N4O7S2/c26-15(7-8-24-19(27)17-11-1-2-12(9-11)18(17)20(24)28)23-21-22-10-16(33-21)34(31,32)14-5-3-13(4-6-14)25(29)30/h1-6,10-12,17-18H,7-9H2,(H,22,23,26)

InChI Key

ACBPWTCBBWPZLX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15115609

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

502.53

Hydrogen Bond Acceptors Count

15.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

1.915

Distribution Coefficient, logD

1.901

Water Solubility, LogSw

-2.61

Polar Surface Area

126.914

Acid Dissociation Constant (pKa)

8.87

Base Dissociation Constant (pKb)

-3.45

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

33.30

K978-0288 in Drug Discovery

Included in Screening Libraries

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

Cysteine Proteases Inhibitors Library (7839 compounds)

?ysteine Targeted Covalent Library (39471 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 K978-0288 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K978-0288?
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What is the minimum amount of K978-0288 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K978-0288
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K978-0288
  • 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 K978-0288 available by request