C530-0978 Screening compound: 10-(4-chlorobenzyl)-N~8~-cyclopentyl-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 C530-0978
10-(4-chlorobenzyl)-N~8~-cyclopentyl-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
C530-0978
Molecular Formula
C26H23ClN2O4S (C26 H23 ClN2 O4 S)
Compound Name
10-(4-chlorobenzyl)-N~8~-cyclopentyl-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-cyclopentyl-2210-trioxo-2lambda6-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaene-6-carboxamide
SMILES
O=C(c(cc1)cc(N(Cc(cc2)ccc2Cl)C(c2c3cccc2)=O)c1S3(=O)=O)NC1CCCC1
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
495
Hydrogen Bond Acceptors Count
8.00
Hydrogen Bond Donors Count
1.00
Rotatable Bond Count
5.00
Number of Nitrogen and Oxygen Atoms
6
Partition Coefficient, logP
4.707
Distribution Coefficient, logD
4.707
Water Solubility, LogSw
-4.91
Polar Surface Area
68.885
Acid Dissociation Constant (pKa)
15.00
Base Dissociation Constant (pKb)
-1.56
Number of Chiral Centers
0.00
Percent sp3 carbon bonding
23.10
C530-0978 in Drug Discovery
Included in Screening Libraries
3D-Diversity Natural-Product-Like Library (18102 compounds)
Anti-infective Library (19449 compounds)
GPCR Targeted Library (31838 compounds)
Protein-Protein Interaction Library (218420 compounds)
MCE-18 Trends in Medicinal Chemistry (51288 compounds)
Recognition Elements PPI Library (24135 compounds)
Included in 1.7M Stock Database
- 3D
- Mimetics
- Infections
- Immune system
- animal
- Musculoskeletal
- Respiratory tract
- Nervous system
- Congenital
- Skin
- Metabolic
- Endocrine
- GPCR
- Receptor's ligands
- PPI modulators
- PPI modulators
References: we are preparing a list of scientific research reports with C530-0978 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)