C073-4516 Screening compound: (1R,2S,5R,7S)-N~2~-cyclohexyl-3-[3-(4-methylpiperazino)propyl]-4-oxo-N~6~-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-2,6-dicarboxamide
Chemical Structure Depiction of ChemDiv screening compound C073-4516
(1R,2S,5R,7S)-N~2~-cyclohexyl-3-[3-(4-methylpiperazino)propyl]-4-oxo-N~6~-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-2,6-dicarboxamide
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
C073-4516
Molecular Formula
C36H45N5O5 (C36 H45 N5 O5)
Compound Name
(1R,2S,5R,7S)-N~2~-cyclohexyl-3-[3-(4-methylpiperazino)propyl]-4-oxo-N~6~-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-2,6-dicarboxamide
IUPAC name
(5R7S)-N2-cyclohexyl-3-[3-(4-methylpiperazin-1-yl)propyl]-4-oxo-N6-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.0^{15}]dec-8-ene-26-dicarboxamide
SMILES
CN1CCN(CCCN(C([C@]2([C@H]3C4C(Nc(cc5)ccc5Oc5ccccc5)=O)O[C@H]4C=C2)C(NC2CCCCC2)=O)C3=O)CC1
InChI Key
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
627.78
Hydrogen Bond Acceptors Count
10.00
Hydrogen Bond Donors Count
2.00
Rotatable Bond Count
12.00
Number of Nitrogen and Oxygen Atoms
10
Partition Coefficient, logP
3.830
Distribution Coefficient, logD
2.998
Water Solubility, LogSw
-4.10
Polar Surface Area
85.982
Acid Dissociation Constant (pKa)
9.69
Base Dissociation Constant (pKb)
8.16
Number of Chiral Centers
5.00
Percent sp3 carbon bonding
52.80
C073-4516 in Drug Discovery
Included in Screening Libraries
300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)
Cyclic Ugi PPI Library (9586 compounds)
GPCR Targeted Library (31838 compounds)
PPI Inhibitors Tripeptide Mimetics (23972 compounds)
Protein-Protein Interaction Library (218420 compounds)
Spiro Library (21655 compounds)
Beyond the Flatland Library sp3 enriched (92988 compounds)
MCE-18 Trends in Medicinal Chemistry (51288 compounds)
Peptidomimetic Library (37031 compounds)
Included in 1.7M Stock Database
- PPI modulators
- Receptor's ligands
- PPI modulators
- PPI modulators
- PPI modulators
- PPI modulators
- Cyclic compounds
- Mimetics
- Cyclic compounds
- Cyclic compounds
- Mimetics
- Musculoskeletal
- Respiratory tract
- Nervous system
- Congenital
- Skin
- Metabolic
- Endocrine
- GPCR
References: we are preparing a list of scientific research reports with C073-4516 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)