S217-0391 Screening compound: 5-isobutyl-1'-(3-methoxypropanoyl)-5,6-dihydrospiro[imidazo[1,2-{a}][1,4]benzodiazepine-4,4'-piperidine]
Chemical Structure Depiction of ChemDiv screening compound S217-0391
5-isobutyl-1'-(3-methoxypropanoyl)-5,6-dihydrospiro[imidazo[1,2-{a}][1,4]benzodiazepine-4,4'-piperidine]
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
S217-0391
Molecular Formula
C23H32N4O2 (C23 H32 N4 O2)
Compound Name
5-isobutyl-1'-(3-methoxypropanoyl)-5,6-dihydrospiro[imidazo[1,2-{a}][1,4]benzodiazepine-4,4'-piperidine]
IUPAC name
3-methoxy-1-[8'-(2-methylpropyl)-2'5'8'-triazaspiro[piperidine-47'-tricyclo[8.4.0.0^{26}]tetradecane]-1'(10')3'5'11'13'-pentaen-1-yl]propan-1-one
SMILES
CC(C)CN(C1)C(CC2)(CCN2C(CCOC)=O)c2nccn2-c2c1cccc2
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
396.53
Hydrogen Bond Acceptors Count
5.00
Hydrogen Bond Donors Count
0.00
Rotatable Bond Count
6.00
Number of Nitrogen and Oxygen Atoms
6
Partition Coefficient, logP
2.683
Distribution Coefficient, logD
2.337
Water Solubility, LogSw
-2.78
Polar Surface Area
39.804
Acid Dissociation Constant (pKa)
23.81
Base Dissociation Constant (pKb)
7.49
Number of Chiral Centers
0.00
Percent sp3 carbon bonding
56.52
S217-0391 in Drug Discovery
Included in Screening Libraries
3D-Pharmacophore Based Diversity Library (49813 compounds)
Allosteric Kinases Inhibitors Library (23117 compounds)
Antiviral Library (67538 compounds)
Bromodomain Modulators Library (5801 compounds)
Neurotransmitter Transporter Inhibitors Library (11024 compounds)
PPI Helix Turn 3D-Mimetics Library (71298 compounds)
Protein-Protein Interaction Library (218420 compounds)
Spiro Library (21655 compounds)
TLR-8 ligands Library (674 compounds)
Alpha-Helix Mimetics Library (25899 compounds)
Beyond the Flatland Library sp3 enriched (92988 compounds)
Inhibitors of beta-Catenin Signaling (7445 compounds)
SH2 PTB Focused Library (6188 compounds)
Included in 1.7M Stock Database
- Cancer
- Female
- Congenital
- Skin
- Antiviral
- Infections
- Immune system
- Nervous system
- Female
- Skin
- Immune system
- Kinases
- GPCR
- Ion Channels
- Others
- PPI modulators
- PPI modulators
- PPI modulators
- Receptor's ligands
- PPI modulators
- Mimetics
- Cyclic compounds
- Mimetics
- Cyclic compounds
References: we are preparing a list of scientific research reports with S217-0391 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)