S513-0665 Screening compound: 1-benzyl-7-oxo-N-[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]azepane-2-carboxamide
Chemical Structure Depiction of ChemDiv screening compound S513-0665
1-benzyl-7-oxo-N-[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]azepane-2-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
S513-0665
Molecular Formula
C26H33N3O2 (C26 H33 N3 O2)
Compound Name
1-benzyl-7-oxo-N-[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]azepane-2-carboxamide
IUPAC name
1-benzyl-7-oxo-N-[3-(1234-tetrahydroisoquinolin-2-yl)propyl]azepane-2-carboxamide
SMILES
O=C(C(CCCC1)N(Cc2ccccc2)C1=O)NCCCN(CC1)Cc2c1cccc2
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
419.57
Hydrogen Bond Acceptors Count
5.00
Hydrogen Bond Donors Count
1.00
Rotatable Bond Count
8.00
Number of Nitrogen and Oxygen Atoms
5
Partition Coefficient, logP
3.183
Distribution Coefficient, logD
1.979
Water Solubility, LogSw
-3.11
Polar Surface Area
44.879
Acid Dissociation Constant (pKa)
15.10
Base Dissociation Constant (pKb)
8.58
Number of Chiral Centers
1.00
Percent sp3 carbon bonding
46.20
S513-0665 in Drug Discovery
Included in Screening Libraries
3D-Diversity Natural-Product-Like Library (18102 compounds)
3D-Pharmacophore Based Diversity Library (49813 compounds)
Allosteric Kinases Inhibitors Library (23117 compounds)
Anti-Inflammatory Library (24602 compounds)
Neurotransmitter Transporter Inhibitors Library (11024 compounds)
Protein-Protein Interaction Library (218420 compounds)
Beyond the Flatland Library sp3 enriched (92988 compounds)
Included in 1.7M Stock Database
- 3D
- Cyclic compounds
- Cancer
- Female
- Congenital
- Skin
- Immune system
- Nervous system
- Kinases
- GPCR
- Ion Channels
- PPI modulators
References: we are preparing a list of scientific research reports with S513-0665 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)