D322-0540 Screening compound: 2-(propan-2-yl)-4-(thiophene-2-carbonyl)-4a,5,6,7,8,8a-hexahydro-4H-spiro[[1,2,4]triazolo[3,2-b]quinazoline-9,1'-cyclohexane]

D322-0540 Screening compound: 2-(propan-2-yl)-4-(thiophene-2-carbonyl)-4a,5,6,7,8,8a-hexahydro-4H-spiro[[1,2,4]triazolo[3,2-b]quinazoline-9,1'-cyclohexane]
D322-0540 Screening compound: 2-(propan-2-yl)-4-(thiophene-2-carbonyl)-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 D322-0540
2-(propan-2-yl)-4-(thiophene-2-carbonyl)-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

D322-0540

Molecular Formula

C22H30N4OS (C22 H30 N4 OS)

Compound Name

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

IUPAC name

(4aS8aR)-2-(propan-2-yl)-4-(thiophene-2-carbonyl)-4a56788a-hexahydro-4H-spiro[[124]triazolo[32-b]quinazoline-91'-cyclohexane]

SMILES

CC(C)c1nn(C2(CCCCC2)[C@H](CCCC2)[C@H]2N2C(c3cccs3)=O)c2n1

InChI

InChI=1S/C22H30N4OS/c1-15(2)19-23-21-25(20(27)18-11-8-14-28-18)17-10-5-4-9-16(17)22(26(21)24-19)12-6-3-7-13-22/h8,11,14-17H,3-7,9-10,12-13H2,1-2H3/t16-,17-/m0/s1

InChI Key

XXLVTHYKRDCMSB-IRXDYDNUSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

398.57

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.151

Distribution Coefficient, logD

5.151

Water Solubility, LogSw

-4.88

Polar Surface Area

38.906

Acid Dissociation Constant (pKa)

21.38

Base Dissociation Constant (pKb)

1.51

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

68.20

D322-0540 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Antiviral HBV Library (10007 compounds)

Cardiovascular Library (22201 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:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Antiviral
  • Infections
  • Immune system
  • Cardiovascular
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 D322-0540 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D322-0540?
Check Price and Availability of D322-0540, 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 D322-0540 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D322-0540
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D322-0540
  • 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 D322-0540 available by request