S835-4441 Screening compound: 9-[(2-chloro-6-fluorophenyl)methyl]-4-(methoxymethyl)-1-oxa-9-azaspiro[5.5]undecan-4-ol
Chemical Structure Depiction of ChemDiv screening compound S835-4441
9-[(2-chloro-6-fluorophenyl)methyl]-4-(methoxymethyl)-1-oxa-9-azaspiro[5.5]undecan-4-ol
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
S835-4441
Molecular Formula
C18H25ClFNO3 (C18 H25 ClFNO3)
Compound Name
9-[(2-chloro-6-fluorophenyl)methyl]-4-(methoxymethyl)-1-oxa-9-azaspiro[5.5]undecan-4-ol
IUPAC name
9-[(2-chloro-6-fluorophenyl)methyl]-4-(methoxymethyl)-1-oxa-9-azaspiro[5.5]undecan-4-ol
SMILES
COCC1(CC2(CCN(Cc(c(F)ccc3)c3Cl)CC2)OCC1)O
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
357.85
Hydrogen Bond Acceptors Count
4.00
Hydrogen Bond Donors Count
1.00
Rotatable Bond Count
4.00
Number of Nitrogen and Oxygen Atoms
4
Partition Coefficient, logP
2.576
Distribution Coefficient, logD
2.206
Water Solubility, LogSw
-2.69
Polar Surface Area
34.570
Acid Dissociation Constant (pKa)
13.23
Base Dissociation Constant (pKb)
7.53
Number of Chiral Centers
1.00
Percent sp3 carbon bonding
66.67
S835-4441 in Drug Discovery
Included in Screening Libraries
3D-Diversity Natural-Product-Like Library (18102 compounds)
300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)
CNS MPO Library (28609 compounds)
PPI Helix Turn 3D-Mimetics Library (71298 compounds)
Protein-Protein Interaction Library (218420 compounds)
Spiro Library (21655 compounds)
Alpha-Helix Mimetics Library (25899 compounds)
Beyond the Flatland Library sp3 enriched (92988 compounds)
Included in 1.7M Stock Database
- 3D
- Mimetics
- Cyclic compounds
- Mimetics
- Cyclic compounds
- Nervous system
- PPI modulators
- PPI modulators
- PPI modulators
- PPI modulators
References: we are preparing a list of scientific research reports with S835-4441 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)