C066-0435 Screening compound: N-(2-chloro-4-fluorophenyl)-2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Chemical Structure Depiction of ChemDiv screening compound C066-0435
N-(2-chloro-4-fluorophenyl)-2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-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
C066-0435
Molecular Formula
C29H28ClFN2O3 (C29 H28 ClFN2 O3)
Compound Name
N-(2-chloro-4-fluorophenyl)-2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
IUPAC name
N-(2-chloro-4-fluorophenyl)-2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-1234-tetrahydroisoquinoline-4-carboxamide
SMILES
COc1ccc(C(C(C(Nc(ccc(F)c2)c2Cl)=O)c2c3cccc2)N(C2CCCCC2)C3=O)cc1
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
507
Hydrogen Bond Acceptors Count
5.00
Hydrogen Bond Donors Count
1.00
Rotatable Bond Count
6.00
Number of Nitrogen and Oxygen Atoms
5
Partition Coefficient, logP
6.371
Distribution Coefficient, logD
6.060
Water Solubility, LogSw
-6.14
Polar Surface Area
44.810
Acid Dissociation Constant (pKa)
7.38
Base Dissociation Constant (pKb)
-2.70
Number of Chiral Centers
2.00
Percent sp3 carbon bonding
31.00
C066-0435 in Drug Discovery
Included in Screening Libraries
300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)
MCE-18 Trends in Medicinal Chemistry (51288 compounds)
MDM2-p53 interaction inhibitors Library (21687 compounds)
Included in 1.7M Stock Database
- Cancer
- PPI modulators
References: we are preparing a list of scientific research reports with C066-0435 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)