S895-0873 Screening compound: 3-ethyl-N-(2-phenylethyl)-5,6,8,9-tetrahydrospiro[[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidine]-1'-carboxamide
Chemical Structure Depiction of ChemDiv screening compound S895-0873
3-ethyl-N-(2-phenylethyl)-5,6,8,9-tetrahydrospiro[[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidine]-1'-carboxamide
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
S895-0873
Molecular Formula
C22H31N5O (C22 H31 N5 O)
Compound Name
3-ethyl-N-(2-phenylethyl)-5,6,8,9-tetrahydrospiro[[1,2,4]triazolo[4,3-a]azepine-7,4'-piperidine]-1'-carboxamide
IUPAC name
3-ethyl-N-(2-phenylethyl)-5689-tetrahydrospiro[[124]triazolo[43-a]azepine-74'-piperidine]-1'-carboxamide
SMILES
CCc1nnc2n1CCC(CC1)(CCN1C(NCCc1ccccc1)=O)CC2
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
381.52
Hydrogen Bond Acceptors Count
4.00
Hydrogen Bond Donors Count
1.00
Rotatable Bond Count
6.00
Number of Nitrogen and Oxygen Atoms
6
Partition Coefficient, logP
2.177
Distribution Coefficient, logD
2.171
Water Solubility, LogSw
-2.50
Polar Surface Area
52.872
Acid Dissociation Constant (pKa)
15.89
Base Dissociation Constant (pKb)
5.56
Number of Chiral Centers
0.00
Percent sp3 carbon bonding
59.09
S895-0873 in Drug Discovery
Included in Screening Libraries
3D-Diversity Natural-Product-Like Library (18102 compounds)
3D-Pharmacophore Based Diversity Library (49813 compounds)
CNS BBB Library (22607 compounds)
PPI Helix Turn 3D-Mimetics Library (71298 compounds)
Protein Kinases Inhibitors Library (36801 compounds)
Protein-Protein Interaction Library (218420 compounds)
Regenerative Medicine Focused Library (23016 compounds)
Spiro Library (21655 compounds)
Alpha-Helix Mimetics Library (25899 compounds)
Beyond the Flatland Library sp3 enriched (92988 compounds)
Peptidomimetic Library (37031 compounds)
Included in 1.7M Stock Database
- 3D
- Mimetics
- Cyclic compounds
- Mimetics
- Cyclic compounds
- Mimetics
- Nervous system
- Cancer
- Digestive system
- Respiratory tract
- Otorhinolaryngologic
- Nervous system
- Hemic and lymphatic
- Cardiovascular
- Musculoskeletal
- Digestive system
- Hemic and lymphatic
- Cardiovascular
- Skin
- wounds
- PPI modulators
- PPI modulators
- PPI modulators
- PPI modulators
- PPI modulators
- Kinases
References: we are preparing a list of scientific research reports with S895-0873 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)