P681-0451 Screening compound: 5-methoxy-1-methyl-1'-[(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)sulfonyl]spiro[indole-3,3'-pyrrolidin]-2(1{H})-one
Chemical Structure Depiction of ChemDiv screening compound P681-0451
5-methoxy-1-methyl-1'-[(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)sulfonyl]spiro[indole-3,3'-pyrrolidin]-2(1{H})-one
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
P681-0451
Molecular Formula
C21H21N3O6S (C21 H21 N3 O6 S)
Compound Name
5-methoxy-1-methyl-1'-[(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)sulfonyl]spiro[indole-3,3'-pyrrolidin]-2(1{H})-one
IUPAC name
5-methoxy-1-methyl-1'-[(3-methyl-2-oxo-23-dihydro-13-benzoxazol-6-yl)sulfonyl]-12-dihydrospiro[indole-33'-pyrrolidin]-2-one
SMILES
CN(C(C1(CC2)CN2S(c(cc2)cc(O3)c2N(C)C3=O)(=O)=O)=O)c(cc2)c1cc2OC
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
443.48
Hydrogen Bond Acceptors Count
11.00
Hydrogen Bond Donors Count
0.00
Rotatable Bond Count
3.00
Number of Nitrogen and Oxygen Atoms
9
Partition Coefficient, logP
1.835
Distribution Coefficient, logD
1.835
Water Solubility, LogSw
-2.85
Polar Surface Area
77.893
Acid Dissociation Constant (pKa)
25.13
Base Dissociation Constant (pKb)
-1.41
Number of Chiral Centers
1.00
Percent sp3 carbon bonding
33.33
P681-0451 in Drug Discovery
Included in Screening Libraries
3D-Pharmacophore Based Diversity Library (49813 compounds)
Antiviral HBV Library (10007 compounds)
Antiviral Library (67538 compounds)
300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)
Hsp90-Targeted Library (11355 compounds)
Macl-GPIb alpha Interaction Library (22969 compounds)
PPI Inhibitors Tripeptide Mimetics (23972 compounds)
Protein-Protein Interaction Library (218420 compounds)
SmartTM Library (51161 compounds)
Spiro Library (21655 compounds)
Targeted Diversity Library (40567 compounds)
Akt-Targeted Library (14764 compounds)
Beyond the Flatland Library sp3 enriched (92988 compounds)
MDM2-p53 interaction inhibitors Library (21687 compounds)
Peptidomimetic Library (37031 compounds)
Included in 1.7M Stock Database
- Antiviral
- Infections
- Immune system
- Antiviral
- Infections
- Immune system
- Cancer
- Digestive system
- Respiratory tract
- Male
- Female
- Hemic and lymphatic
- Immune system
- Hemic and lymphatic
- Cardiovascular
- Digestive system
- Respiratory tract
- Male
- Female
- Hemic and lymphatic
- Skin
- Cancer
- PPI modulators
- PPI modulators
- PPI modulators
- PPI modulators
- PPI modulators
- Mimetics
- Cyclic compounds
- Cyclic compounds
- Mimetics
- Kinases
References: we are preparing a list of scientific research reports with P681-0451 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)