Common name
5-fluoro-1H-pyrimidin-2-one
IUPAC name
5-fluoro-1H-pyrimidin-2-one
SMILES
Fc1c[nH]c(=O)nc1
Common name
5-fluoro-1H-pyrimidin-2-one
IUPAC name
5-fluoro-1H-pyrimidin-2-one
SMILES
Fc1c[nH]c(=O)nc1
INCHI
InChI=1S/C4H3FN2O/c5-3-1-6-4(8)7-2-3/h1-2H,(H,6,7,8)
FORMULA
C4H3FN2O
Common name
5-fluoro-1H-pyrimidin-2-one
IUPAC name
5-fluoro-1H-pyrimidin-2-one
Molecular weight
114.078
clogP
1.628
clogS
-1.479
Frequency
0.0003
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
45.75
Number of Rings
1
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00951 | Capecitabine |
|
Antineoplastic Agents; Immunosuppressive Agents; Antimetabolites; Antimetabolites, Antineoplastic; Prodrugs; Antineoplastic and Immunomodulating Agents; Pyrimidine Analogues; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; | For the treatment of patients with metastatic breast cancer resistant to both paclitaxel and an anthracycline-containing chemotherapy regimen. May also be used in combination with docetaxel for the treatment of metastatic breast cancer in patients who have failed to respond to, or recurred or relasped during or following anthracycline-containing chemotherapy. Capecitabine is used alone as an adjuvant therapy following the complete resection of primary tumor in patients with stage III colon cancer when monotherapy with fluroprymidine is preferred. The use or capecitabine in combination regimens for advanced gastric cancer is currently being investigated. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2qcf_ligand_frag_0.mol2 | 2qcf | 0.324786 | -6.28 | F[C@H]1C(=O)NC(=O)N=C1 | 9 |
| 3g1v_ligand_frag_0.mol2 | 3g1v | 0.324786 | -6.25 | F[C@H]1C(=O)NC(=O)N=C1 | 9 |
| 1ctt_ligand_frag_0.mol2 | 1ctt | 0.30303 | -6.36 | N1C(=O)NCC=C1 | 7 |
| 3dcv_ligand_frag_0.mol2 | 3dcv | 0.291667 | -5.80 | O=C1N=CCC=N1 | 7 |
| 1yw2_ligand_1_5.mol2 | 1yw2 | 0.291667 | -5.76 | O=C1N=CCC=N1 | 7 |
| 5cap_ligand_1_3.mol2 | 5cap | 0.291667 | -5.75 | C1=NC(=O)N=CC1 | 7 |
| 5d11_ligand_1_3.mol2 | 5d11 | 0.291667 | -5.53 | C1=NC(=O)N=CC1 | 7 |
| 4o7b_ligand_1_1.mol2 | 4o7b | 0.291667 | -5.51 | O=C1N=CCC=N1 | 7 |
113 ,
12
