D322-0659 Screening compound: 4-(4-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]

D322-0659 Screening compound: 4-(4-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]
D322-0659 Screening compound: 4-(4-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 D322-0659
4-(4-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

D322-0659

Molecular Formula

C26H28FN5O (C26 H28 FN5 O)

Compound Name

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

SMILES

O=C(c(cc1)ccc1F)N1c2nc(-c3cnccc3)nn2C2(CCCCC2)[C@H]2[C@@H]1CCCC2

InChI

InChI=1S/C26H28FN5O/c27-20-12-10-18(11-13-20)24(33)31-22-9-3-2-8-21(22)26(14-4-1-5-15-26)32-25(31)29-23(30-32)19-7-6-16-28-17-19/h6-7,10-13,16-17,21-22H,1-5,8-9,14-15H2/t21-,22-/m0/s1

InChI Key

WQABTZWJVCVUPM-VXKWHMMOSA-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

4.592

Distribution Coefficient, logD

3.721

Water Solubility, LogSw

-4.48

Polar Surface Area

47.134

Acid Dissociation Constant (pKa)

20.55

Base Dissociation Constant (pKb)

8.21

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

46.20

D322-0659 in Drug Discovery

Included in Screening Libraries

CNS BBB Library (22607 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:
  • Nervous system
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
Targets:
  • Proteases
Structure:
  • Cyclic compounds
  • Cyclic compounds

References: we are preparing a list of scientific research reports with D322-0659 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D322-0659?
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What is the minimum amount of D322-0659 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D322-0659
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D322-0659
  • 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 D322-0659 available by request