8013-3994 Screening compound: 5-bromo-N~3~-{5-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-thioxo-1-imidazolidinyl}nicotinamide

8013-3994 Screening compound: 5-bromo-N~3~-{5-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-thioxo-1-imidazolidinyl}nicotinamide
8013-3994 Screening compound: 5-bromo-N~3~-{5-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-thioxo-1-imidazolidinyl}nicotinamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-3994
5-bromo-N~3~-{5-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-ethyl-4-oxo-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

8013-3994

Molecular Formula

C19H16BrCl2N5O3S (C19 H16 BrCl2 N5 O3 S)

Compound Name

5-bromo-N~3~-{5-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-thioxo-1-imidazolidinyl}nicotinamide

IUPAC name

5-bromo-N-(5-{[(35-dichlorophenyl)carbamoyl]methyl}-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl)pyridine-3-carboxamide

SMILES

CCN(C(C(CC(Nc1cc(Cl)cc(Cl)c1)=O)N1NC(c2cc(Br)cnc2)=O)=O)C1=S

InChI

InChI=1S/C19H16BrCl2N5O3S/c1-2-26-18(30)15(7-16(28)24-14-5-12(21)4-13(22)6-14)27(19(26)31)25-17(29)10-3-11(20)9-23-8-10/h3-6,8-9,15H,2,7H2,1H3,(H,24,28)(H,25,29)/t15-/m0/s1

InChI Key

WRIQLJAUFGLOMJ-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD03766468

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

545.24

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.471

Distribution Coefficient, logD

-2.722

Water Solubility, LogSw

-3.92

Polar Surface Area

78.014

Acid Dissociation Constant (pKa)

1.21

Base Dissociation Constant (pKb)

1.16

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

21.05

8013-3994 in Drug Discovery

Included in Screening Libraries

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 8013-3994 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-3994?
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What is the minimum amount of 8013-3994 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-3994
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-3994
  • 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 8013-3994 available by request