D133-0016 Screening compound: ethyl 4-amino-2-({[(3-methoxyphenyl)carbamoyl]methyl}sulfanyl)pyrimidine-5-carboxylate

D133-0016 Screening compound: ethyl 4-amino-2-({[(3-methoxyphenyl)carbamoyl]methyl}sulfanyl)pyrimidine-5-carboxylate
D133-0016 Screening compound: ethyl 4-amino-2-({[(3-methoxyphenyl)carbamoyl]methyl}sulfanyl)pyrimidine-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound D133-0016
ethyl 4-amino-2-({[(3-methoxyphenyl)carbamoyl]methyl}sulfanyl)pyrimidine-5-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

D133-0016

Molecular Formula

C16H18N4O4S (C16 H18 N4 O4 S)

Compound Name

ethyl 4-amino-2-({[(3-methoxyphenyl)carbamoyl]methyl}sulfanyl)pyrimidine-5-carboxylate

IUPAC name

ethyl 4-amino-2-({[(3-methoxyphenyl)carbamoyl]methyl}sulfanyl)pyrimidine-5-carboxylate

SMILES

CCOC(c(cn1)c(N)nc1SCC(Nc1cc(OC)ccc1)=O)=O

InChI

InChI=1S/C16H18N4O4S/c1-3-24-15(22)12-8-18-16(20-14(12)17)25-9-13(21)19-10-5-4-6-11(7-10)23-2/h4-8H,3,9H2,1-2H3,(H,19,21)(H2,17,18,20)

InChI Key

UHPFENNVMQXYRS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02596675

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

362.41

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.336

Distribution Coefficient, logD

2.336

Water Solubility, LogSw

-2.99

Polar Surface Area

89.925

Acid Dissociation Constant (pKa)

11.85

Base Dissociation Constant (pKb)

1.43

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

D133-0016 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Dark Chemical Matter Library (18430 compounds)

Human Kinases Annotated Library (2415 compounds)

Protein Kinases Inhibitors Library (36801 compounds)

Protein-Protein Interaction Library (218420 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Chemokine Receptor-Targeted Library (18382 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Pool
Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
  • Immune system
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • Receptor's ligands

References: we are preparing a list of scientific research reports with D133-0016 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D133-0016?
Check Price and Availability of D133-0016, 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 D133-0016 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D133-0016
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D133-0016
  • 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 D133-0016 available by request