S428-1238 Screening compound: 5-(1-{7-methoxy-1H,4H,5H-benzo[g]indazole-3-carbonyl}pyrrolidin-3-yl)-3-(oxan-4-yl)-1,2,4-oxadiazole
Chemical Structure Depiction of ChemDiv screening compound S428-1238
5-(1-{7-methoxy-1H,4H,5H-benzo[g]indazole-3-carbonyl}pyrrolidin-3-yl)-3-(oxan-4-yl)-1,2,4-oxadiazole
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
S428-1238
Molecular Formula
C24H27N5O4 (C24 H27 N5 O4)
Compound Name
5-(1-{7-methoxy-1H,4H,5H-benzo[g]indazole-3-carbonyl}pyrrolidin-3-yl)-3-(oxan-4-yl)-1,2,4-oxadiazole
IUPAC name
5-(1-{7-methoxy-1H4H5H-benzo[g]indazole-3-carbonyl}pyrrolidin-3-yl)-3-(oxan-4-yl)-124-oxadiazole
SMILES
COc(cc1)cc(CC2)c1-c1c2c(C(N(CC2)CC2c2nc(C3CCOCC3)no2)=O)n[nH]1
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
449.51
Hydrogen Bond Acceptors Count
8.00
Hydrogen Bond Donors Count
1.00
Rotatable Bond Count
5.00
Number of Nitrogen and Oxygen Atoms
9
Partition Coefficient, logP
3.755
Distribution Coefficient, logD
3.755
Water Solubility, LogSw
-4.02
Polar Surface Area
88.278
Acid Dissociation Constant (pKa)
6.65
Base Dissociation Constant (pKb)
-1.00
Number of Chiral Centers
1.00
Percent sp3 carbon bonding
50.00
S428-1238 in Drug Discovery
Included in Screening Libraries
3D-Pharmacophore Based Diversity Library (49813 compounds)
300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)
PPI Helix Turn 3D-Mimetics Library (71298 compounds)
Protein-Protein Interaction Library (218420 compounds)
Alpha-Helix Mimetics Library (25899 compounds)
Beyond the Flatland Library sp3 enriched (92988 compounds)
Included in 1.7M Stock Database
- PPI modulators
- PPI modulators
- PPI modulators
- Mimetics
- Mimetics
- Cyclic compounds
References: we are preparing a list of scientific research reports with S428-1238 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)