D322-0017 Screening compound: 4-(4-fluorobenzoyl)-4a,5,6,7,8,8a-hexahydro-4H-spiro[[1,2,4]triazolo[3,2-b]quinazoline-9,1'-cyclohexane]

D322-0017 Screening compound: 4-(4-fluorobenzoyl)-4a,5,6,7,8,8a-hexahydro-4H-spiro[[1,2,4]triazolo[3,2-b]quinazoline-9,1'-cyclohexane]
D322-0017 Screening compound: 4-(4-fluorobenzoyl)-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 D322-0017
4-(4-fluorobenzoyl)-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

D322-0017

Molecular Formula

C21H25FN4O (C21 H25 FN4 O)

Compound Name

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

SMILES

O=C(c(cc1)ccc1F)N1c2ncnn2C2(CCCCC2)[C@H]2[C@@H]1CCCC2

InChI

InChI=1S/C21H25FN4O/c22-16-10-8-15(9-11-16)19(27)25-18-7-3-2-6-17(18)21(12-4-1-5-13-21)26-20(25)23-14-24-26/h8-11,14,17-18H,1-7,12-13H2/t17-,18-/m0/s1

InChI Key

MRBIOZOWMGGSGD-ROUUACIJSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

368.45

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.917

Distribution Coefficient, logD

3.917

Water Solubility, LogSw

-4.14

Polar Surface Area

38.828

Acid Dissociation Constant (pKa)

20.55

Base Dissociation Constant (pKb)

0.09

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

57.10

D322-0017 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

Cardiovascular Library (22201 compounds)

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

New Agro Library (44492 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Cyclic compounds
  • Cyclic compounds
Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cardiovascular
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Agro:
  • Agro

References: we are preparing a list of scientific research reports with D322-0017 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D322-0017?
Check Price and Availability of D322-0017, 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 D322-0017 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D322-0017
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D322-0017
  • 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 D322-0017 available by request