6049-1246 Screening compound: methyl 4-cyano-3-methyl-5-(9H-xanthene-9-amido)thiophene-2-carboxylate

6049-1246 Screening compound: methyl 4-cyano-3-methyl-5-(9H-xanthene-9-amido)thiophene-2-carboxylate
6049-1246 Screening compound: methyl 4-cyano-3-methyl-5-(9H-xanthene-9-amido)thiophene-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 6049-1246
methyl 4-cyano-3-methyl-5-(9H-xanthene-9-amido)thiophene-2-carboxylate

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

6049-1246

Molecular Formula

C22H16N2O4S (C22 H16 N2 O4 S)

Compound Name

methyl 4-cyano-3-methyl-5-(9H-xanthene-9-amido)thiophene-2-carboxylate

IUPAC name

methyl 4-cyano-3-methyl-5-(9H-xanthene-9-amido)thiophene-2-carboxylate

SMILES

Cc1c(C(OC)=O)sc(NC(C2c(cccc3)c3Oc3c2cccc3)=O)c1C#N

InChI

InChI=1S/C22H16N2O4S/c1-12-15(11-23)21(29-19(12)22(26)27-2)24-20(25)18-13-7-3-5-9-16(13)28-17-10-6-4-8-14(17)18/h3-10,18H,1-2H3,(H,24,25)

InChI Key

ZDZISKGXKLWNLN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01349340

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

404.45

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.946

Distribution Coefficient, logD

-2.524

Water Solubility, LogSw

-4.46

Polar Surface Area

68.168

Acid Dissociation Constant (pKa)

0.93

Base Dissociation Constant (pKb)

-6.87

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.60

6049-1246 in Drug Discovery

Included in Screening Libraries

DGK Inhibitors Library (10558 compounds)

Protein-Protein Interaction Library (218420 compounds)

SH2 Library (10483 compounds)

Chemokine Receptor-Targeted Library (18382 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Hemic and lymphatic
  • Skin
  • Metabolic
  • Immune system
  • Cancer
  • Endocrine
  • Immune system
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 6049-1246 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6049-1246?
Check Price and Availability of 6049-1246, 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 6049-1246 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6049-1246
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6049-1246
  • 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 6049-1246 available by request