4281-1917 Screening compound: methyl 3-{3-[(1,3-dioxo-2,3-dihydro-1H-inden-2-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-2-methylbenzoate

4281-1917 Screening compound: methyl 3-{3-[(1,3-dioxo-2,3-dihydro-1H-inden-2-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-2-methylbenzoate
4281-1917 Screening compound: methyl 3-{3-[(1,3-dioxo-2,3-dihydro-1H-inden-2-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-2-methylbenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4281-1917
methyl 3-{3-[(1,3-dioxo-2,3-dihydro-1H-inden-2-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-2-methylbenzoate

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

4281-1917

Molecular Formula

C25H21NO4 (C25 H21 NO4)

Compound Name

methyl 3-{3-[(1,3-dioxo-2,3-dihydro-1H-inden-2-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-2-methylbenzoate

IUPAC name

methyl 3-{3-[(13-dioxo-23-dihydro-1H-inden-2-ylidene)methyl]-25-dimethyl-1H-pyrrol-1-yl}-2-methylbenzoate

SMILES

Cc1cc(C=C(C(c2c3cccc2)=O)C3=O)c(C)n1-c1c(C)c(C(OC)=O)ccc1

InChI

InChI=1S/C25H21NO4/c1-14-12-17(13-21-23(27)19-8-5-6-9-20(19)24(21)28)16(3)26(14)22-11-7-10-18(15(22)2)25(29)30-4/h5-13H,1-4H3

InChI Key

SWTJEMZOIHJNLT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02629186

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

399.45

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.399

Distribution Coefficient, logD

4.399

Water Solubility, LogSw

-4.52

Polar Surface Area

50.084

Acid Dissociation Constant (pKa)

25.72

Base Dissociation Constant (pKb)

-5.44

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.00

4281-1917 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 4281-1917 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4281-1917?
Check Price and Availability of 4281-1917, 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 4281-1917 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4281-1917
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4281-1917
  • 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 4281-1917 available by request