8017-0616 Screening compound: N~1~-[5-(2-amino-2-oxoethyl)-3-ethyl-4-oxo-2-thioxo-1-imidazolidinyl]-3,5-dimethoxybenzamide

8017-0616 Screening compound: N~1~-[5-(2-amino-2-oxoethyl)-3-ethyl-4-oxo-2-thioxo-1-imidazolidinyl]-3,5-dimethoxybenzamide
8017-0616 Screening compound: N~1~-[5-(2-amino-2-oxoethyl)-3-ethyl-4-oxo-2-thioxo-1-imidazolidinyl]-3,5-dimethoxybenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-0616
N~1~-[5-(2-amino-2-oxoethyl)-3-ethyl-4-oxo-2-thioxo-1-imidazolidinyl]-3,5-dimethoxybenzamide

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

8017-0616

Molecular Formula

C16H20N4O5S (C16 H20 N4 O5 S)

Compound Name

N~1~-[5-(2-amino-2-oxoethyl)-3-ethyl-4-oxo-2-thioxo-1-imidazolidinyl]-3,5-dimethoxybenzamide

IUPAC name

N-[5-(carbamoylmethyl)-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-35-dimethoxybenzamide

SMILES

CCN(C(C(CC(N)=O)N1NC(c2cc(OC)cc(OC)c2)=O)=O)C1=S

InChI

InChI=1S/C16H20N4O5S/c1-4-19-15(23)12(8-13(17)21)20(16(19)26)18-14(22)9-5-10(24-2)7-11(6-9)25-3/h5-7,12H,4,8H2,1-3H3,(H2,17,21)(H,18,22)/t12-/m1/s1

InChI Key

KBQRQDKSCXSEJP-GFCCVEGCSA-N

MDL Number (MFCD)

MFCD06013777

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

380.42

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

0.236

Distribution Coefficient, logD

-3.503

Water Solubility, LogSw

-1.90

Polar Surface Area

94.004

Acid Dissociation Constant (pKa)

3.66

Base Dissociation Constant (pKb)

6.09

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

37.50

8017-0616 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 8017-0616 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-0616?
Check Price and Availability of 8017-0616, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 8017-0616 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-0616
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-0616
  • 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 8017-0616 available by request