S431-0404 Screening compound: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(pyrrolidin-1-yl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
Chemical Structure Depiction of ChemDiv screening compound S431-0404
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(pyrrolidin-1-yl)-1-oxa-9-azaspiro[5.5]undecane-9-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
S431-0404
Molecular Formula
C22H31N3O4 (C22 H31 N3 O4)
Compound Name
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(pyrrolidin-1-yl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
IUPAC name
N-(23-dihydro-14-benzodioxin-6-yl)-4-(pyrrolidin-1-yl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
SMILES
O=C(Nc(cc1)cc2c1OCCO2)N(CC1)CCC1(C1)OCCC1N1CCCC1
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
401.51
Hydrogen Bond Acceptors Count
6.00
Hydrogen Bond Donors Count
1.00
Rotatable Bond Count
4.00
Number of Nitrogen and Oxygen Atoms
7
Partition Coefficient, logP
1.335
Distribution Coefficient, logD
-0.909
Water Solubility, LogSw
-2.03
Polar Surface Area
51.592
Acid Dissociation Constant (pKa)
12.72
Base Dissociation Constant (pKb)
9.64
Number of Chiral Centers
1.00
Percent sp3 carbon bonding
68.20
S431-0404 in Drug Discovery
Included in Screening Libraries
3D-Diversity Natural-Product-Like Library (18102 compounds)
Bcl2-PPI Inhibitors Library (12246 compounds)
300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)
CNS BBB Library (22607 compounds)
GPCR Targeted Library (31838 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)
Inhibitors of beta-Catenin Signaling (7445 compounds)
MEF2-HDAC (class II) Modulators Library (5147 compounds)
SH2 PTB Focused Library (6188 compounds)
Included in 1.7M Stock Database
- 3D
- Mimetics
- Cyclic compounds
- Mimetics
- Cyclic compounds
- Cancer
- Hemic and lymphatic
- Nervous system
- Musculoskeletal
- Respiratory tract
- Nervous system
- Congenital
- Skin
- Metabolic
- Endocrine
- Cancer
- Musculoskeletal
- Female
- Hemic and lymphatic
- Cardiovascular
- PPI modulators
- Receptor's ligands
- PPI modulators
- PPI modulators
- PPI modulators
- PPI modulators
- PPI modulators
- Epigenetic
- GPCR
References: we are preparing a list of scientific research reports with S431-0404 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)