4361-0149 Screening compound: 2-allyl-6-ethoxy-4-{[3-oxo[1,3]thiazolo[3,2-a][1,3]benzimidazol-2(3H)-yliden]methyl}phenyl acetate

4361-0149 Screening compound: 2-allyl-6-ethoxy-4-{[3-oxo[1,3]thiazolo[3,2-a][1,3]benzimidazol-2(3H)-yliden]methyl}phenyl acetate
4361-0149 Screening compound: 2-allyl-6-ethoxy-4-{[3-oxo[1,3]thiazolo[3,2-a][1,3]benzimidazol-2(3H)-yliden]methyl}phenyl acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4361-0149
2-allyl-6-ethoxy-4-{[3-oxo[1,3]thiazolo[3,2-a][1,3]benzimidazol-2(3H)-yliden]methyl}phenyl acetate

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

4361-0149

Molecular Formula

C23H20N2O4S (C23 H20 N2 O4 S)

Compound Name

2-allyl-6-ethoxy-4-{[3-oxo[1,3]thiazolo[3,2-a][1,3]benzimidazol-2(3H)-yliden]methyl}phenyl acetate

IUPAC name

2-ethoxy-4-{[(4Z)-3-oxo-5-thia-27-diazatricyclo[6.4.0.0^{26}]dodeca-1(12)6810-tetraen-4-ylidene]methyl}-6-(prop-2-en-1-yl)phenyl acetate

SMILES

CCOc(cc(/C=C1\Sc2nc(cccc3)c3n2C1=O)cc1CC=C)c1OC(C)=O

InChI

InChI=1S/C23H20N2O4S/c1-4-8-16-11-15(12-19(28-5-2)21(16)29-14(3)26)13-20-22(27)25-18-10-7-6-9-17(18)24-23(25)30-20/h4,6-7,9-13H,1,5,8H2,2-3H3

InChI Key

DIUXAGRJZMNTGY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03234878

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

420.49

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.361

Distribution Coefficient, logD

4.361

Water Solubility, LogSw

-4.48

Polar Surface Area

52.587

Acid Dissociation Constant (pKa)

22.67

Base Dissociation Constant (pKb)

-2.03

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.40

4361-0149 in Drug Discovery

Included in Screening Libraries

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

DGK Inhibitors Library (10558 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Hemic and lymphatic
  • Skin
  • Metabolic
  • Immune system
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 4361-0149 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4361-0149?
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What is the minimum amount of 4361-0149 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4361-0149
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4361-0149
  • 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 4361-0149 available by request