D322-0218 Screening compound: 2-(4-methoxyphenyl)-4-(thiophene-2-carbonyl)-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 D322-0218
2-(4-methoxyphenyl)-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
D322-0218
Molecular Formula
C26H30N4O2S (C26 H30 N4 O2 S)
Compound Name
2-(4-methoxyphenyl)-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-(4-methoxyphenyl)-4-(thiophene-2-carbonyl)-4a56788a-hexahydro-4H-spiro[[124]triazolo[32-b]quinazoline-91'-cyclohexane]
SMILES
COc(cc1)ccc1-c1nn(C2(CCCCC2)[C@H](CCCC2)[C@H]2N2C(c3cccs3)=O)c2n1
InChI Key
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
462.62
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
6.023
Distribution Coefficient, logD
6.023
Water Solubility, LogSw
-5.22
Polar Surface Area
46.178
Acid Dissociation Constant (pKa)
21.38
Base Dissociation Constant (pKb)
-0.40
Number of Chiral Centers
2.00
Percent sp3 carbon bonding
50.00
D322-0218 in Drug Discovery
Included in Screening Libraries
Allosteric Kinases Inhibitors Library (23117 compounds)
Anti-infective Library (19449 compounds)
Antiviral HBV Library (10007 compounds)
300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)
KRAS-Targeted Library (16000 compounds)
Protein-Protein Interaction Library (218420 compounds)
SmartTM Library (51161 compounds)
Spiro Library (21655 compounds)
Beyond the Flatland Library sp3 enriched (92988 compounds)
Included in 1.7M Stock Database
- Cancer
- Female
- Congenital
- Skin
- Infections
- Immune system
- animal
- Antiviral
- Infections
- Immune system
- Cancer
- Digestive system
- Respiratory tract
- Otorhinolaryngologic
- Kinases
- Kinases
- PPI modulators
- PPI modulators
- Cyclic compounds
- Cyclic compounds
References: we are preparing a list of scientific research reports with D322-0218 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)