C530-0967 Screening compound: 10-(4-chlorobenzyl)-N~8~-(2,2-diethoxyethyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
Chemical Structure Depiction of ChemDiv screening compound C530-0967
10-(4-chlorobenzyl)-N~8~-(2,2-diethoxyethyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-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
C530-0967
Molecular Formula
C27H27ClN2O6S (C27 H27 ClN2 O6 S)
Compound Name
10-(4-chlorobenzyl)-N~8~-(2,2-diethoxyethyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
IUPAC name
9-[(4-chlorophenyl)methyl]-N-(22-diethoxyethyl)-2210-trioxo-2lambda6-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaene-6-carboxamide
SMILES
CCOC(CNC(c(cc1)cc(N(Cc(cc2)ccc2Cl)C(c2c3cccc2)=O)c1S3(=O)=O)=O)OCC
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
543.04
Hydrogen Bond Acceptors Count
10.00
Hydrogen Bond Donors Count
1.00
Rotatable Bond Count
10.00
Number of Nitrogen and Oxygen Atoms
8
Partition Coefficient, logP
3.697
Distribution Coefficient, logD
3.697
Water Solubility, LogSw
-4.28
Polar Surface Area
83.720
Acid Dissociation Constant (pKa)
12.65
Base Dissociation Constant (pKb)
-3.89
Number of Chiral Centers
0.00
Percent sp3 carbon bonding
25.90
C530-0967 in Drug Discovery
Included in Screening Libraries
Anti-infective Library (19449 compounds)
Eccentric PPI Library (11937 compounds)
Protein-Protein Interaction Library (218420 compounds)
Included in 1.7M Stock Database
- Infections
- Immune system
- animal
- PPI modulators
- PPI modulators
- Cyclic compounds
References: we are preparing a list of scientific research reports with C530-0967 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)