8016-9641 Screening compound: methyl 4-oxo-4-[2-(3-toluidinocarbonyl)anilino]butanoate

8016-9641 Screening compound: methyl 4-oxo-4-[2-(3-toluidinocarbonyl)anilino]butanoate
8016-9641 Screening compound: methyl 4-oxo-4-[2-(3-toluidinocarbonyl)anilino]butanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-9641
methyl 4-oxo-4-[2-(3-toluidinocarbonyl)anilino]butanoate

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

8016-9641

Molecular Formula

C19H20N2O4 (C19 H20 N2 O4)

Compound Name

methyl 4-oxo-4-[2-(3-toluidinocarbonyl)anilino]butanoate

IUPAC name

methyl 3-({2-[(3-methylphenyl)carbamoyl]phenyl}carbamoyl)propanoate

SMILES

Cc1cccc(NC(c(cccc2)c2NC(CCC(OC)=O)=O)=O)c1

InChI

InChI=1S/C19H20N2O4/c1-13-6-5-7-14(12-13)20-19(24)15-8-3-4-9-16(15)21-17(22)10-11-18(23)25-2/h3-9,12H,10-11H2,1-2H3,(H,20,24)(H,21,22)

InChI Key

UQUAKOPKHIBCRL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05860637

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

340.38

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.272

Distribution Coefficient, logD

2.272

Water Solubility, LogSw

-3.07

Polar Surface Area

66.360

Acid Dissociation Constant (pKa)

11.11

Base Dissociation Constant (pKb)

-2.46

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.05

8016-9641 in Drug Discovery

Included in Screening Libraries

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

Receptor-type Protein Tyrosine Phosphatases Library (3746 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Nervous system
  • Female
  • Metabolic
  • Endocrine
Targets:
  • Phosphatases
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 8016-9641 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-9641?
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What is the minimum amount of 8016-9641 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-9641
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-9641
  • 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 8016-9641 available by request