C202-4099 Screening compound: 4-[1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-6-nitro-2-oxo-2H-chromene-3-carbothioamide

C202-4099 Screening compound: 4-[1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-6-nitro-2-oxo-2H-chromene-3-carbothioamide
C202-4099 Screening compound: 4-[1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-6-nitro-2-oxo-2H-chromene-3-carbothioamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C202-4099
4-[1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-6-nitro-2-oxo-2H-chromene-3-carbothioamide

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

C202-4099

Molecular Formula

C21H15N3O7S (C21 H15 N3 O7 S)

Compound Name

4-[1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-6-nitro-2-oxo-2H-chromene-3-carbothioamide

IUPAC name

4-[1-(3-methoxyphenyl)-25-dioxopyrrolidin-3-yl]-6-nitro-2-oxo-2H-chromene-3-carbothioamide

SMILES

COc1cccc(N(C(CC2C(c(cc(cc3)[N+]([O-])=O)c3O3)=C(C(N)=S)C3=O)=O)C2=O)c1

InChI

InChI=1S/C21H15N3O7S/c1-30-12-4-2-3-10(7-12)23-16(25)9-14(20(23)26)17-13-8-11(24(28)29)5-6-15(13)31-21(27)18(17)19(22)32/h2-8,14H,9H2,1H3,(H2,22,32)/t14-/m1/s1

InChI Key

YXPBVGKRRUVCKI-CQSZACIVSA-N

MDL Number (MFCD)

MFCD14731870

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

453.43

Hydrogen Bond Acceptors Count

14.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

1.535

Distribution Coefficient, logD

1.535

Water Solubility, LogSw

-2.60

Polar Surface Area

110.458

Acid Dissociation Constant (pKa)

12.65

Base Dissociation Constant (pKb)

-0.10

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

14.30

C202-4099 in Drug Discovery

Included in Screening Libraries

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

Chelators targeting matrix metalloproteinases library (8930 compounds)

Cysteine Proteases Inhibitors Library (7839 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Cardiovascular
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Nervous system
  • Cardiovascular
  • Skin
  • Metabolic
  • Endocrine
  • Immune system
Targets:
  • Proteases
  • Proteases
Agro:
  • Agro

References: we are preparing a list of scientific research reports with C202-4099 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C202-4099?
Check Price and Availability of C202-4099, 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 C202-4099 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C202-4099
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C202-4099
  • 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 C202-4099 available by request