4782-0522 Screening compound: 2,2-dimethyl-3-phenyl-7-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}hept-5-yn-3-ol

4782-0522 Screening compound: 2,2-dimethyl-3-phenyl-7-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}hept-5-yn-3-ol
4782-0522 Screening compound: 2,2-dimethyl-3-phenyl-7-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}hept-5-yn-3-ol alternative view

Chemical Structure Depiction of ChemDiv screening compound 4782-0522
2,2-dimethyl-3-phenyl-7-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}hept-5-yn-3-ol

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

4782-0522

Molecular Formula

C25H37NO (C25 H37 NO)

Compound Name

2,2-dimethyl-3-phenyl-7-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}hept-5-yn-3-ol

IUPAC name

22-dimethyl-3-phenyl-7-{133-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}hept-5-yn-3-ol

SMILES

CC(C)(C)C(CC#CCN1C(C2)CC(C)(C)CC2(C)C1)(c1ccccc1)O

InChI

InChI=1S/C25H37NO/c1-22(2,3)25(27,20-12-8-7-9-13-20)14-10-11-15-26-19-24(6)17-21(26)16-23(4,5)18-24/h7-9,12-13,21,27H,14-19H2,1-6H3

InChI Key

FMISKHXPDOXXJM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01956862

Chemical and Physical Properties

Saltdata

HCl

Molecular Weight

367.57

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

2

Partition Coefficient, logP

5.143

Distribution Coefficient, logD

4.650

Water Solubility, LogSw

-5.13

Polar Surface Area

19.336

Acid Dissociation Constant (pKa)

15.71

Base Dissociation Constant (pKb)

7.73

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

68.00

4782-0522 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

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

GPCR Targeted Library (31838 compounds)

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Cyclic compounds
  • 3D
  • Fragments
Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 4782-0522 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4782-0522?
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What is the minimum amount of 4782-0522 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4782-0522
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4782-0522
  • 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 4782-0522 available by request