D322-0721 Screening compound: 4-(4-tert-butylbenzoyl)-2-(furan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-spiro[[1,2,4]triazolo[3,2-b]quinazoline-9,1'-cyclohexane]

D322-0721 Screening compound: 4-(4-tert-butylbenzoyl)-2-(furan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-spiro[[1,2,4]triazolo[3,2-b]quinazoline-9,1'-cyclohexane]
D322-0721 Screening compound: 4-(4-tert-butylbenzoyl)-2-(furan-2-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 D322-0721
4-(4-tert-butylbenzoyl)-2-(furan-2-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

D322-0721

Molecular Formula

C29H36N4O2 (C29 H36 N4 O2)

Compound Name

4-(4-tert-butylbenzoyl)-2-(furan-2-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-tert-butylbenzoyl)-2-(furan-2-yl)-4a56788a-hexahydro-4H-spiro[[124]triazolo[32-b]quinazoline-91'-cyclohexane]

SMILES

CC(C)(C)c(cc1)ccc1C(N1c2nc(-c3ccco3)nn2C2(CCCCC2)[C@H]2[C@@H]1CCCC2)=O

InChI

InChI=1S/C29H36N4O2/c1-28(2,3)21-15-13-20(14-16-21)26(34)32-23-11-6-5-10-22(23)29(17-7-4-8-18-29)33-27(32)30-25(31-33)24-12-9-19-35-24/h9,12-16,19,22-23H,4-8,10-11,17-18H2,1-3H3/t22-,23-/m0/s1

InChI Key

IOPOTAIYJHBMNH-GOTSBHOMSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

472.63

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.788

Distribution Coefficient, logD

6.788

Water Solubility, LogSw

-5.52

Polar Surface Area

46.194

Acid Dissociation Constant (pKa)

20.55

Base Dissociation Constant (pKb)

-0.34

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

55.20

D322-0721 in Drug Discovery

Included in Screening Libraries

3CLpro Library (4801 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

CORONAVIRUS Library (20774 compounds)

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Female
  • Congenital
  • Skin
  • Antiviral
  • Infections
  • Immune system
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds

References: we are preparing a list of scientific research reports with D322-0721 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D322-0721?
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What is the minimum amount of D322-0721 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D322-0721
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D322-0721
  • 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 D322-0721 available by request