D322-0657 Screening compound: 4-benzoyl-2-(pyridin-3-yl)-4a,5,6,7,8,8a-hexahydro-4H-spiro[[1,2,4]triazolo[3,2-b]quinazoline-9,1'-cyclohexane]

D322-0657 Screening compound: 4-benzoyl-2-(pyridin-3-yl)-4a,5,6,7,8,8a-hexahydro-4H-spiro[[1,2,4]triazolo[3,2-b]quinazoline-9,1'-cyclohexane]
D322-0657 Screening compound: 4-benzoyl-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 D322-0657
4-benzoyl-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

D322-0657

Molecular Formula

C26H29N5O (C26 H29 N5 O)

Compound Name

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

SMILES

O=C(c1ccccc1)N1c2nc(-c3cnccc3)nn2C2(CCCCC2)[C@H]2[C@@H]1CCCC2

InChI

InChI=1S/C26H29N5O/c32-24(19-10-3-1-4-11-19)30-22-14-6-5-13-21(22)26(15-7-2-8-16-26)31-25(30)28-23(29-31)20-12-9-17-27-18-20/h1,3-4,9-12,17-18,21-22H,2,5-8,13-16H2/t21-,22-/m0/s1

InChI Key

IKSHWYJKDLEDOY-VXKWHMMOSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

427.55

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

4.458

Distribution Coefficient, logD

3.587

Water Solubility, LogSw

-4.40

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

D322-0657 in Drug Discovery

Included in Screening Libraries

CNS BBB Library (22607 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:
  • Nervous system
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds

References: we are preparing a list of scientific research reports with D322-0657 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D322-0657?
Check Price and Availability of D322-0657, 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 D322-0657 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D322-0657
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D322-0657
  • 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 D322-0657 available by request