Common name
4-(3-pyridyl)pyrimidine
IUPAC name
4-(3-pyridyl)pyrimidine
SMILES
n1cnccc1c2cnccc2
Common name
4-(3-pyridyl)pyrimidine
IUPAC name
4-(3-pyridyl)pyrimidine
SMILES
n1cnccc1c2cnccc2
INCHI
InChI=1S/C9H7N3/c1-2-8(6-10-4-1)9-3-5-11-7-12-9/h1-7H
FORMULA
C9H7N3
Common name
4-(3-pyridyl)pyrimidine
IUPAC name
4-(3-pyridyl)pyrimidine
Molecular weight
157.172
clogP
2.024
clogS
-2.724
Frequency
0.0007
HBond Acceptor
3
HBond Donor
0
Total Polar
Surface Area
38.67
Number of Rings
2
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00484 | Imatinib |
|
Antineoplastic Agents; Immunosuppressive Agents; Protein Kinase Inhibitors; Antineoplastic and Immunomodulating Agents; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | For the treatment of Philadelphia chromosome positive chronic myeloid leukemia (Ph+ CML), Ph+ acute lymphoblastic leukaemia, myelodysplastic/myeloproliferative diseases, aggressive systemic mastocytosis, hypereosinophilic syndrome and/or chronic eosinophilic leukemia (CEL), dermatofibrosarcoma protuberans, and malignant gastrointestinal stromal tumors (GIST). |
| FDBD01336 | Nilotinib |
|
Antineoplastic Agents; Immunosuppressive Agents; Protein Kinase Inhibitors; Antineoplastic and Immunomodulating Agents; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C8 Inducers; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2B6 Inhibitors (strong); CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | For the potential treatment of various leukemias, including chronic myeloid leukemia (CML). |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1iep_ligand_1_0.mol2 | 1iep | 1 | -7.31 | c1(ccncn1)c1cccnc1 | 12 |
| 3gvu_ligand_1_0.mol2 | 3gvu | 1 | -7.31 | c1(ccncn1)c1cccnc1 | 12 |
| 2hyy_ligand_1_0.mol2 | 2hyy | 1 | -7.29 | c1cc(cnc1)c1ccncn1 | 12 |
| 1t46_ligand_1_0.mol2 | 1t46 | 1 | -7.24 | c1(ccncn1)c1cccnc1 | 12 |
| 4bkj_ligand_1_0.mol2 | 4bkj | 1 | -7.05 | c1(ccncn1)c1cccnc1 | 12 |
| 3be2_ligand_1_9.mol2 | 3be2 | 1 | -6.91 | c1(ccncn1)c1cnccc1 | 12 |
| 3gp0_ligand_1_6.mol2 | 3gp0 | 1 | -6.91 | c1nccc(n1)c1cccnc1 | 12 |
| 2oiq_ligand_1_0.mol2 | 2oiq | 1 | -6.90 | c1(ccncn1)c1cccnc1 | 12 |
100 ,
11
