3684-0223 Screening compound: ethyl 3-{3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzoate

3684-0223 Screening compound: ethyl 3-{3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzoate
3684-0223 Screening compound: ethyl 3-{3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3684-0223
ethyl 3-{3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzoate

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

3684-0223

Molecular Formula

C22H23N3O4S (C22 H23 N3 O4 S)

Compound Name

ethyl 3-{3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzoate

IUPAC name

ethyl 3-{3-[(13-dimethyl-46-dioxo-2-sulfanylidene-13-diazinan-5-ylidene)methyl]-25-dimethyl-1H-pyrrol-1-yl}benzoate

SMILES

CCOC(c1cccc(-n2c(C)c(C=C(C(N(C)C(N3C)=S)=O)C3=O)cc2C)c1)=O

InChI

InChI=1S/C22H23N3O4S/c1-6-29-21(28)15-8-7-9-17(11-15)25-13(2)10-16(14(25)3)12-18-19(26)23(4)22(30)24(5)20(18)27/h7-12H,6H2,1-5H3

InChI Key

XVSFKAZJVKFWCL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02609372

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

425.51

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.471

Distribution Coefficient, logD

2.471

Water Solubility, LogSw

-2.75

Polar Surface Area

55.237

Acid Dissociation Constant (pKa)

30.16

Base Dissociation Constant (pKb)

-5.45

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.30

3684-0223 in Drug Discovery

Included in Screening Libraries

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

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 3684-0223 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3684-0223?
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What is the minimum amount of 3684-0223 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3684-0223
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3684-0223
  • 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 3684-0223 available by request