C226-3806 Screening compound: 5-tert-butyl-3-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}-4,5,6,7-tetrahydro-1,2-benzoxazole

C226-3806 Screening compound: 5-tert-butyl-3-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}-4,5,6,7-tetrahydro-1,2-benzoxazole
C226-3806 Screening compound: 5-tert-butyl-3-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}-4,5,6,7-tetrahydro-1,2-benzoxazole alternative view

Chemical Structure Depiction of ChemDiv screening compound C226-3806
5-tert-butyl-3-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}-4,5,6,7-tetrahydro-1,2-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

C226-3806

Molecular Formula

C22H34N2O2 (C22 H34 N2 O2)

Compound Name

5-tert-butyl-3-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}-4,5,6,7-tetrahydro-1,2-benzoxazole

IUPAC name

5-tert-butyl-3-{133-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}-4567-tetrahydro-12-benzoxazole

SMILES

CC(C)(C)C(CC1)Cc2c1onc2C(N1C(C2)CC(C)(C)CC2(C)C1)=O

InChI

InChI=1S/C22H34N2O2/c1-20(2,3)14-7-8-17-16(9-14)18(23-26-17)19(25)24-13-22(6)11-15(24)10-21(4,5)12-22/h14-15H,7-13H2,1-6H3

InChI Key

NMJNKSSCBCAIOR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14733408

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

358.52

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.835

Distribution Coefficient, logD

4.835

Water Solubility, LogSw

-4.52

Polar Surface Area

38.972

Acid Dissociation Constant (pKa)

20.31

Base Dissociation Constant (pKb)

-2.71

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

81.80

C226-3806 in Drug Discovery

Included in Screening Libraries

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

GPCR Targeted Library (31838 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Akt-Targeted Library (14764 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • GPCR
  • Kinases
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with C226-3806 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C226-3806?
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What is the minimum amount of C226-3806 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C226-3806
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C226-3806
  • 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 C226-3806 available by request