8-ethyl-5-oxo-2-[4-[[(1R)-1-phenylethyl]carbamothioyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylic acid
Formula:C23H26N6O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
8-ethyl-5-oxo-2-[4-[[(1R)-1-phenylethyl]carbamothioyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylic acid is a drug-like molecule.
| MolName | 8-ethyl-5-oxo-2-[4-[[(1R)-1-phenylethyl]carbamothioyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylic acid |
| MolecularFormula | C23H26N6O3S |
| Smiles | CCN(C=C1C(O)=O)c(nc(N(CC2)CCN2C(N[C@H](C)c2ccccc2)=S)nc2)c2C1=O |
| InChI | InChI=1S/C23H26N6O3S/c1-3-27-14-18(21(31)32)19(30)17-13-24-22(26-20(17)27)28-9-11-29(12-10-28)23(33)25-15(2)16-7-5-4-6-8-16/h4-8,13-15H,3,9-12H2,1-2H3,(H,25,33)(H,31,32)/t15-/m1/s1 |
| InChIK | KUVNGUFOWLXCQV-OAHLLOKOSA-N |
| TotalMolweight | 466.564 |
| Molweight | 466.564 |
| MonoisotopicMass | 466.178709 |
| CLogP | 1.6106 |
| CLogS | -3.911 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 350.99 |
| Relative PSA | 0.3169 |
| PolarSurfaceArea | 133.99 |
| Druglikeness | 5.8925 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | twice activated DB; thio-amide/urea |
| Shape Index | 0.57576 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 10 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - 8-ethyl-5-oxo-2-[4-[[(1R)-1-phenylethyl]carbamothioyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylic acid | 2 - 8-ethyl-5-oxo-2-[4-[[(1R)-1-phenylethyl]carbamothioyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylic acid
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