Common name
N-(o-tolyl)pyrimidin-2-amine
IUPAC name
N-(o-tolyl)pyrimidin-2-amine
SMILES
N(c1ncccn1)c2ccccc2C
Common name
N-(o-tolyl)pyrimidin-2-amine
IUPAC name
N-(o-tolyl)pyrimidin-2-amine
SMILES
N(c1ncccn1)c2ccccc2C
INCHI
InChI=1S/C11H11N3/c1-9-5-2-3-6-10(9)14-11-12-7-4-8-13-11/h2-8H,1H3,(H,12,13,14)
FORMULA
C11H11N3
Common name
N-(o-tolyl)pyrimidin-2-amine
IUPAC name
N-(o-tolyl)pyrimidin-2-amine
Molecular weight
185.225
clogP
2.153
clogS
-3.549
Frequency
0.0007
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
37.81
Number of Rings
2
Rotatable Bond
2
| 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 |
|---|---|---|---|---|---|
| 1t46_ligand_2_6.mol2 | 1t46 | 1 | -8.08 | c1ccnc(n1)Nc1c(cccc1)C | 14 |
| 2e2b_ligand_2_33.mol2 | 2e2b | 1 | -8.02 | N(c1ncccn1)c1ccccc1C | 14 |
| 3gvu_ligand_2_6.mol2 | 3gvu | 1 | -7.99 | c1ccnc(n1)Nc1c(cccc1)C | 14 |
| 2hyy_ligand_2_6.mol2 | 2hyy | 1 | -7.98 | c1ccnc(n1)Nc1c(cccc1)C | 14 |
| 1iep_ligand_2_6.mol2 | 1iep | 1 | -7.97 | c1ccnc(n1)Nc1c(cccc1)C | 14 |
| 3gp0_ligand_2_18.mol2 | 3gp0 | 1 | -7.90 | c1(ncccn1)Nc1c(cccc1)C | 14 |
| 4bkj_ligand_2_6.mol2 | 4bkj | 1 | -7.82 | c1ccnc(n1)Nc1c(cccc1)C | 14 |
| 3hec_ligand_2_6.mol2 | 3hec | 1 | -7.73 | c1ccnc(n1)Nc1c(cccc1)C | 14 |
| 2oiq_ligand_2_6.mol2 | 2oiq | 1 | -7.72 | c1(c(cccc1)C)Nc1ncccn1 | 14 |
| 2pl0_ligand_2_6.mol2 | 2pl0 | 1 | -7.69 | N(c1c(cccc1)C)c1ncccn1 | 14 |
104 ,
11
