8013-5625 Screening compound: N~3~-{3-(4-methoxyphenyl)-4-oxo-5-[2-oxo-2-(phenethylamino)ethyl]-2-thioxo-1-imidazolidinyl}nicotinamide

8013-5625 Screening compound: N~3~-{3-(4-methoxyphenyl)-4-oxo-5-[2-oxo-2-(phenethylamino)ethyl]-2-thioxo-1-imidazolidinyl}nicotinamide
8013-5625 Screening compound: N~3~-{3-(4-methoxyphenyl)-4-oxo-5-[2-oxo-2-(phenethylamino)ethyl]-2-thioxo-1-imidazolidinyl}nicotinamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-5625
N~3~-{3-(4-methoxyphenyl)-4-oxo-5-[2-oxo-2-(phenethylamino)ethyl]-2-thioxo-1-imidazolidinyl}nicotinamide

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

8013-5625

Molecular Formula

C26H25N5O4S (C26 H25 N5 O4 S)

Compound Name

N~3~-{3-(4-methoxyphenyl)-4-oxo-5-[2-oxo-2-(phenethylamino)ethyl]-2-thioxo-1-imidazolidinyl}nicotinamide

IUPAC name

N-[3-(4-methoxyphenyl)-4-oxo-5-{[(2-phenylethyl)carbamoyl]methyl}-2-sulfanylideneimidazolidin-1-yl]pyridine-3-carboxamide

SMILES

COc(cc1)ccc1N(C(C(CC(NCCc1ccccc1)=O)N1NC(c2cnccc2)=O)=O)C1=S

InChI

InChI=1S/C26H25N5O4S/c1-35-21-11-9-20(10-12-21)30-25(34)22(16-23(32)28-15-13-18-6-3-2-4-7-18)31(26(30)36)29-24(33)19-8-5-14-27-17-19/h2-12,14,17,22H,13,15-16H2,1H3,(H,28,32)(H,29,33)/t22-/m1/s1

InChI Key

ZDEWEABPSKLAHM-JOCHJYFZSA-N

MDL Number (MFCD)

MFCD03766722

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

503.58

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.036

Distribution Coefficient, logD

-2.497

Water Solubility, LogSw

-1.60

Polar Surface Area

86.024

Acid Dissociation Constant (pKa)

3.87

Base Dissociation Constant (pKb)

3.33

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

19.23

8013-5625 in Drug Discovery

Included in Screening Libraries

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

Chelators targeting matrix metalloproteinases library (8930 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Cardiovascular
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with 8013-5625 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-5625?
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What is the minimum amount of 8013-5625 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-5625
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-5625
  • 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 8013-5625 available by request