M416-0454 Screening compound: 2-ethyl-5-{5-[(1H-indol-3-yl)methyl]-1,2,4-oxadiazol-3-yl}-1,3-benzoxazole

M416-0454 Screening compound: 2-ethyl-5-{5-[(1H-indol-3-yl)methyl]-1,2,4-oxadiazol-3-yl}-1,3-benzoxazole
M416-0454 Screening compound: 2-ethyl-5-{5-[(1H-indol-3-yl)methyl]-1,2,4-oxadiazol-3-yl}-1,3-benzoxazole alternative view

Chemical Structure Depiction of ChemDiv screening compound M416-0454
2-ethyl-5-{5-[(1H-indol-3-yl)methyl]-1,2,4-oxadiazol-3-yl}-1,3-benzoxazole

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

M416-0454

Molecular Formula

C20H16N4O2 (C20 H16 N4 O2)

Compound Name

2-ethyl-5-{5-[(1H-indol-3-yl)methyl]-1,2,4-oxadiazol-3-yl}-1,3-benzoxazole

IUPAC name

2-ethyl-5-{5-[(1H-indol-3-yl)methyl]-124-oxadiazol-3-yl}-13-benzoxazole

SMILES

CCc1nc(cc(cc2)-c3noc(Cc4c[nH]c5c4cccc5)n3)c2o1

InChI

InChI=1S/C20H16N4O2/c1-2-18-22-16-9-12(7-8-17(16)25-18)20-23-19(26-24-20)10-13-11-21-15-6-4-3-5-14(13)15/h3-9,11,21H,2,10H2,1H3

InChI Key

XGXCUDUMYHNPFB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27540660

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

344.37

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.996

Distribution Coefficient, logD

4.996

Water Solubility, LogSw

-4.93

Polar Surface Area

57.928

Acid Dissociation Constant (pKa)

18.56

Base Dissociation Constant (pKb)

-2.65

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.00

M416-0454 in Drug Discovery

Included in Screening Libraries

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

Indole Derivatives (10091 compounds)

Protein-Protein Interaction Library (218420 compounds)

SmartTM Library (51161 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
Mechanism of action:
  • PPI modulators
Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with M416-0454 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound M416-0454?
Check Price and Availability of M416-0454, 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 M416-0454 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for M416-0454
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for M416-0454
  • 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 M416-0454 available by request