E726-0345 Screening compound: ethyl 4-amino-2-({1-[(6-methyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl)carbonyl]propyl}sulfanyl)-5-pyrimidinecarboxylate

E726-0345 Screening compound: ethyl 4-amino-2-({1-[(6-methyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl)carbonyl]propyl}sulfanyl)-5-pyrimidinecarboxylate
E726-0345 Screening compound: ethyl 4-amino-2-({1-[(6-methyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl)carbonyl]propyl}sulfanyl)-5-pyrimidinecarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound E726-0345
ethyl 4-amino-2-({1-[(6-methyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl)carbonyl]propyl}sulfanyl)-5-pyrimidinecarboxylate

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

E726-0345

Molecular Formula

C20H24N4O4S (C20 H24 N4 O4 S)

Compound Name

ethyl 4-amino-2-({1-[(6-methyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl)carbonyl]propyl}sulfanyl)-5-pyrimidinecarboxylate

IUPAC name

ethyl 4-amino-2-{[1-(6-methyl-34-dihydro-2H-14-benzoxazin-4-yl)-1-oxobutan-2-yl]sulfanyl}pyrimidine-5-carboxylate

SMILES

CCC(C(N1c(cc(C)cc2)c2OCC1)=O)Sc(nc1)nc(N)c1C(OCC)=O

InChI

InChI=1S/C20H24N4O4S/c1-4-16(29-20-22-11-13(17(21)23-20)19(26)27-5-2)18(25)24-8-9-28-15-7-6-12(3)10-14(15)24/h6-7,10-11,16H,4-5,8-9H2,1-3H3,(H2,21,22,23)/t16-/m0/s1

InChI Key

BRAUNIWLMXLTJM-INIZCTEOSA-N

MDL Number (MFCD)

MFCD27601239

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

416.5

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.532

Distribution Coefficient, logD

3.532

Water Solubility, LogSw

-3.68

Polar Surface Area

82.768

Acid Dissociation Constant (pKa)

14.26

Base Dissociation Constant (pKb)

-0.74

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.00

E726-0345 in Drug Discovery

Included in Screening Libraries

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

PI3K-Targeted Library (17255 compounds)

Protein-Protein Interaction Library (218420 compounds)

Targeted Diversity Library (40567 compounds)

Chemokine Receptor-Targeted Library (18382 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Immune system
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • Receptor's ligands

References: we are preparing a list of scientific research reports with E726-0345 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E726-0345?
Check Price and Availability of E726-0345, 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 E726-0345 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E726-0345
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E726-0345
  • 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 E726-0345 available by request