D133-0051 Screening compound: ethyl 4-amino-2-[({[4-(butoxycarbonyl)phenyl]carbamoyl}methyl)sulfanyl]pyrimidine-5-carboxylate

D133-0051 Screening compound: ethyl 4-amino-2-[({[4-(butoxycarbonyl)phenyl]carbamoyl}methyl)sulfanyl]pyrimidine-5-carboxylate
D133-0051 Screening compound: ethyl 4-amino-2-[({[4-(butoxycarbonyl)phenyl]carbamoyl}methyl)sulfanyl]pyrimidine-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound D133-0051
ethyl 4-amino-2-[({[4-(butoxycarbonyl)phenyl]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

D133-0051

Molecular Formula

C20H24N4O5S (C20 H24 N4 O5 S)

Compound Name

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

IUPAC name

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

SMILES

CCCCOC(c(cc1)ccc1NC(CSc(nc1)nc(N)c1C(OCC)=O)=O)=O

InChI

InChI=1S/C20H24N4O5S/c1-3-5-10-29-18(26)13-6-8-14(9-7-13)23-16(25)12-30-20-22-11-15(17(21)24-20)19(27)28-4-2/h6-9,11H,3-5,10,12H2,1-2H3,(H,23,25)(H2,21,22,24)

InChI Key

PAIIAZXRZSHODF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07157236

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

432.5

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.856

Distribution Coefficient, logD

3.856

Water Solubility, LogSw

-3.97

Polar Surface Area

103.429

Acid Dissociation Constant (pKa)

11.14

Base Dissociation Constant (pKb)

-0.76

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.00

D133-0051 in Drug Discovery

Included in Screening Libraries

Protein Kinases Inhibitors Library (36801 compounds)

Protein-Protein Interaction Library (218420 compounds)

Chemokine Receptor-Targeted Library (18382 compounds)

Included in 1.7M Stock Database

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 D133-0051 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D133-0051?
Check Price and Availability of D133-0051, 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 D133-0051 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D133-0051
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D133-0051
  • 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 D133-0051 available by request