P617-0413 Screening compound: 6-ethyl-N~9~-(2-fluorophenyl)-5-oxo-5,6-dihydropyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
Chemical Structure Depiction of ChemDiv screening compound P617-0413
6-ethyl-N~9~-(2-fluorophenyl)-5-oxo-5,6-dihydropyrido[2,3-b][1,5]benzothiazepine-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
P617-0413
Molecular Formula
C21H16FN3O2S (C21 H16 FN3 O2 S)
Compound Name
6-ethyl-N~9~-(2-fluorophenyl)-5-oxo-5,6-dihydropyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
IUPAC name
10-ethyl-N-(2-fluorophenyl)-9-oxo-2-thia-410-diazatricyclo[9.4.0.0^{38}]pentadeca-1(15)3(8)461113-hexaene-14-carboxamide
SMILES
CCN(c(ccc(C(Nc(cccc1)c1F)=O)c1)c1Sc1ncccc11)C1=O
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
393.44
Hydrogen Bond Acceptors Count
6.00
Hydrogen Bond Donors Count
1.00
Rotatable Bond Count
4.00
Number of Nitrogen and Oxygen Atoms
5
Partition Coefficient, logP
3.926
Distribution Coefficient, logD
3.918
Water Solubility, LogSw
-3.95
Polar Surface Area
48.843
Acid Dissociation Constant (pKa)
9.09
Base Dissociation Constant (pKb)
-0.59
Number of Chiral Centers
0.00
Percent sp3 carbon bonding
9.50
P617-0413 in Drug Discovery
Included in Screening Libraries
Nucleic Acid Ligands (8311 compounds)
Included in 1.7M Stock Database
- Infections
- Cancer
- Musculoskeletal
- Nervous system
- Hemic and lymphatic
- Immune system
References: we are preparing a list of scientific research reports with P617-0413 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)