D322-0664 Screening compound: 4-(3-methoxybenzoyl)-2-(pyridin-3-yl)-4a,5,6,7,8,8a-hexahydro-4H-spiro[[1,2,4]triazolo[3,2-b]quinazoline-9,1'-cyclohexane]

D322-0664 Screening compound: 4-(3-methoxybenzoyl)-2-(pyridin-3-yl)-4a,5,6,7,8,8a-hexahydro-4H-spiro[[1,2,4]triazolo[3,2-b]quinazoline-9,1'-cyclohexane]
D322-0664 Screening compound: 4-(3-methoxybenzoyl)-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 D322-0664
4-(3-methoxybenzoyl)-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

D322-0664

Molecular Formula

C27H31N5O2 (C27 H31 N5 O2)

Compound Name

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

SMILES

COc1cccc(C(N2c3nc(-c4cnccc4)nn3C3(CCCCC3)[C@H]3[C@@H]2CCCC3)=O)c1

InChI

InChI=1S/C27H31N5O2/c1-34-21-11-7-9-19(17-21)25(33)31-23-13-4-3-12-22(23)27(14-5-2-6-15-27)32-26(31)29-24(30-32)20-10-8-16-28-18-20/h7-11,16-18,22-23H,2-6,12-15H2,1H3/t22-,23-/m0/s1

InChI Key

VYKGVAKLIDEISR-GOTSBHOMSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

457.58

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.541

Distribution Coefficient, logD

3.670

Water Solubility, LogSw

-4.33

Polar Surface Area

54.678

Acid Dissociation Constant (pKa)

20.55

Base Dissociation Constant (pKb)

8.21

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

48.10

D322-0664 in Drug Discovery

Included in Screening Libraries

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

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

References: we are preparing a list of scientific research reports with D322-0664 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D322-0664?
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What is the minimum amount of D322-0664 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D322-0664
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D322-0664
  • 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 D322-0664 available by request