4222-0165 Screening compound: 2-({8,8-dimethyl-9-oxa-2-azaspiro[5.5]undecan-2-yl}methyl)-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4-one

4222-0165 Screening compound: 2-({8,8-dimethyl-9-oxa-2-azaspiro[5.5]undecan-2-yl}methyl)-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4-one
4222-0165 Screening compound: 2-({8,8-dimethyl-9-oxa-2-azaspiro[5.5]undecan-2-yl}methyl)-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4222-0165
2-({8,8-dimethyl-9-oxa-2-azaspiro[5.5]undecan-2-yl}methyl)-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4-one

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

4222-0165

Molecular Formula

C29H39N3O2 (C29 H39 N3 O2)

Compound Name

2-({8,8-dimethyl-9-oxa-2-azaspiro[5.5]undecan-2-yl}methyl)-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4-one

IUPAC name

2-({88-dimethyl-9-oxa-2-azaspiro[5.5]undecan-2-yl}methyl)-46-dihydro-3H-spiro[benzo[h]quinazoline-51'-cyclohexan]-4-one

SMILES

CC(C)(C1)OCCC11CN(CC(N2)=NC(c3c(CC45CCCCC5)cccc3)=C4C2=O)CCC1

InChI

InChI=1S/C29H39N3O2/c1-27(2)19-28(14-16-34-27)11-8-15-32(20-28)18-23-30-25-22-10-5-4-9-21(22)17-29(12-6-3-7-13-29)24(25)26(33)31-23/h4-5,9-10H,3,6-8,11-20H2,1-2H3,(H,30,31,33)

InChI Key

DJNATJHMUNFNFS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01547682

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

461.65

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.144

Distribution Coefficient, logD

4.118

Water Solubility, LogSw

-4.08

Polar Surface Area

45.736

Acid Dissociation Constant (pKa)

10.04

Base Dissociation Constant (pKb)

6.18

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

65.50

4222-0165 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Therapeutical areas:
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
Structure:
  • Cyclic compounds
  • Cyclic compounds

References: we are preparing a list of scientific research reports with 4222-0165 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4222-0165?
Check Price and Availability of 4222-0165, 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 4222-0165 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4222-0165
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4222-0165
  • 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 4222-0165 available by request