D322-0666 Screening compound: 4-(2-fluorobenzoyl)-2-(pyridin-3-yl)-4a,5,6,7,8,8a-hexahydro-4H-spiro[[1,2,4]triazolo[3,2-b]quinazoline-9,1'-cyclohexane]

D322-0666 Screening compound: 4-(2-fluorobenzoyl)-2-(pyridin-3-yl)-4a,5,6,7,8,8a-hexahydro-4H-spiro[[1,2,4]triazolo[3,2-b]quinazoline-9,1'-cyclohexane]
D322-0666 Screening compound: 4-(2-fluorobenzoyl)-2-(pyridin-3-yl)-4a,5,6,7,8,8a-hexahydro-4H-spiro[[1,2,4]triazolo[3,2-b]quinazoline-9,1'-cyclohexane] alternative view

Chemical Structure Depiction of ChemDiv screening compound D322-0666
4-(2-fluorobenzoyl)-2-(pyridin-3-yl)-4a,5,6,7,8,8a-hexahydro-4H-spiro[[1,2,4]triazolo[3,2-b]quinazoline-9,1'-cyclohexane]

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

D322-0666

Molecular Formula

C26H28FN5O (C26 H28 FN5 O)

Compound Name

4-(2-fluorobenzoyl)-2-(pyridin-3-yl)-4a,5,6,7,8,8a-hexahydro-4H-spiro[[1,2,4]triazolo[3,2-b]quinazoline-9,1'-cyclohexane]

IUPAC name

(4aS8aR)-4-(2-fluorobenzoyl)-2-(pyridin-3-yl)-4a56788a-hexahydro-4H-spiro[[124]triazolo[32-b]quinazoline-91'-cyclohexane]

SMILES

O=C(c(cccc1)c1F)N1c2nc(-c3cnccc3)nn2C2(CCCCC2)[C@H]2[C@@H]1CCCC2

InChI

InChI=1S/C26H28FN5O/c27-21-12-4-2-10-19(21)24(33)31-22-13-5-3-11-20(22)26(14-6-1-7-15-26)32-25(31)29-23(30-32)18-9-8-16-28-17-18/h2,4,8-10,12,16-17,20,22H,1,3,5-7,11,13-15H2/t20-,22-/m0/s1

InChI Key

WFXXAEIOSRLQMF-UNMCSNQZSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

445.54

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.784

Distribution Coefficient, logD

3.912

Water Solubility, LogSw

-4.76

Polar Surface Area

47.134

Acid Dissociation Constant (pKa)

20.31

Base Dissociation Constant (pKb)

8.21

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

46.20

D322-0666 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Serine Proteases Inhibitors Library (32732 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
Targets:
  • Kinases
  • Proteases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds

References: we are preparing a list of scientific research reports with D322-0666 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D322-0666?
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What is the minimum amount of D322-0666 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D322-0666
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D322-0666
  • 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 D322-0666 available by request