D322-0683 Screening compound: 4-cyclohexanecarbonyl-2-(pyridin-3-yl)-4a,5,6,7,8,8a-hexahydro-4H-spiro[[1,2,4]triazolo[3,2-b]quinazoline-9,1'-cyclohexane]
Chemical Structure Depiction of ChemDiv screening compound D322-0683
4-cyclohexanecarbonyl-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
D322-0683
Molecular Formula
C26H35N5O (C26 H35 N5 O)
Compound Name
4-cyclohexanecarbonyl-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-cyclohexanecarbonyl-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 Key
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
433.6
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
5.007
Distribution Coefficient, logD
4.136
Water Solubility, LogSw
-4.76
Polar Surface Area
47.326
Acid Dissociation Constant (pKa)
22.64
Base Dissociation Constant (pKb)
8.21
Number of Chiral Centers
2.00
Percent sp3 carbon bonding
69.20
D322-0683 in Drug Discovery
Included in Screening Libraries
3D-Pharmacophore Based Diversity Library (49813 compounds)
300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)
GPCR Targeted Library (31838 compounds)
Protein-Protein Interaction Library (218420 compounds)
Spiro Library (21655 compounds)
Beyond the Flatland Library sp3 enriched (92988 compounds)
Ion Channels Focused Library (26372 compounds)
Included in 1.7M Stock Database
- Nervous system
- Eye
- Musculoskeletal
- Respiratory tract
- Nervous system
- Congenital
- Skin
- Metabolic
- Endocrine
- Nervous system
- Cardiovascular
- GPCR
- Ion Channels
- GPCR
- Ion Channels
- Receptor's ligands
- Receptor's ligands
- PPI modulators
- PPI modulators
- Cyclic compounds
- Cyclic compounds
References: we are preparing a list of scientific research reports with D322-0683 chemical compound. It will be published here after verification.
Frequently Asked Questions
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Available from 1 mg in Glass Vials or 96-tube racks.
ChemDiv sends parcels with Express services (UPS, WC).
- 1–2 days for small orders
- 2–4 weeks for large selections
- 0.5–50 mg of dry powder sample in single glass vials, custom vials
- DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)