5988-0058 Screening compound: N-[4-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)phenyl]-N'-(2-pyridyl)urea

5988-0058 Screening compound: N-[4-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)phenyl]-N'-(2-pyridyl)urea
5988-0058 Screening compound: N-[4-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)phenyl]-N'-(2-pyridyl)urea alternative view

Chemical Structure Depiction of ChemDiv screening compound 5988-0058
N-[4-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)phenyl]-N'-(2-pyridyl)urea

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

5988-0058

Molecular Formula

C21H18N4O3 (C21 H18 N4 O3)

Compound Name

N-[4-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)phenyl]-N'-(2-pyridyl)urea

IUPAC name

3-(4-{35-dioxo-4-azatricyclo[5.2.1.0^{26}]dec-8-en-4-yl}phenyl)-1-(pyridin-2-yl)urea

SMILES

O=C(Nc(cc1)ccc1N(C(C1C2C3C=CC1C3)=O)C2=O)Nc1ncccc1

InChI

InChI=1S/C21H18N4O3/c26-19-17-12-4-5-13(11-12)18(17)20(27)25(19)15-8-6-14(7-9-15)23-21(28)24-16-3-1-2-10-22-16/h1-10,12-13,17-18H,11H2,(H2,22,23,24,28)

InChI Key

HJWZGNYOFXWRSQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14711056

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

374.4

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.326

Distribution Coefficient, logD

2.325

Water Solubility, LogSw

-2.87

Polar Surface Area

71.642

Acid Dissociation Constant (pKa)

11.72

Base Dissociation Constant (pKb)

4.77

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

23.80

5988-0058 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

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

Chelators targeting matrix metalloproteinases library (8930 compounds)

Protein Arginine Methyltransferases Library (27925 compounds)

Protein Kinases Inhibitors Library (36801 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cancer
  • Digestive system
  • Cardiovascular
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Metabolic
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
Targets:
  • Proteases
  • Others
  • Kinases
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with 5988-0058 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5988-0058?
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What is the minimum amount of 5988-0058 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5988-0058
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5988-0058
  • 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 5988-0058 available by request