Common name
5-chloro-N-(m-tolyl)pyrimidin-2-amine
IUPAC name
5-chloro-N-(m-tolyl)pyrimidin-2-amine
SMILES
n1c(ncc(c1)Cl)Nc2cc(ccc2)C
Common name
5-chloro-N-(m-tolyl)pyrimidin-2-amine
IUPAC name
5-chloro-N-(m-tolyl)pyrimidin-2-amine
SMILES
n1c(ncc(c1)Cl)Nc2cc(ccc2)C
INCHI
InChI=1S/C11H10ClN3/c1-8-3-2-4-10(5-8)15-11-13-6-9(12)7-14-11/h2-7H,1H3,(H,13,14,15)
FORMULA
C11H10ClN3
Common name
5-chloro-N-(m-tolyl)pyrimidin-2-amine
IUPAC name
5-chloro-N-(m-tolyl)pyrimidin-2-amine
Molecular weight
219.670
clogP
2.763
clogS
-4.324
Frequency
0.0003
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 |
|---|---|---|---|---|
| FDBD01651 | Ceritinib |
|
Antineoplastic Agents; Protein Kinase Inhibitors; Antineoplastic and Immunomodulating Agents; | Ceritinib is a kinase inhibitor indicated for the treatment of patients with anaplastic lymphoma kinase (ALK)-positive metastatic non-small cell lung cancer (NSCLC) who have progressed on or are intolerant to crizotinib. This indication is approved under accelerated approval based on tumor response rate and duration of response. An improvement in survival or disease-related symptoms has not been established. Continued approval for this indication may be contingent upon verification and description of clinical benefit in confirmatory trials. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4mxc_ligand_3_64.mol2 | 4mxc | 0.877193 | -7.56 | N(c1cc(C)ccc1)c1ncccn1 | 14 |
| 4im0_ligand_3_161.mol2 | 4im0 | 0.877193 | -7.46 | Cc1cc(Nc2ncccn2)ccc1 | 14 |
| 3emg_ligand_2_9.mol2 | 3emg | 0.847458 | -7.83 | N(c1cc(cc(c1)C)C)c1ncccn1 | 15 |
| 2jkq_ligand_2_18.mol2 | 2jkq | 0.842105 | -7.67 | c1nc(ncc1Cl)Nc1ccccc1 | 14 |
| 2jkk_ligand_2_11.mol2 | 2jkk | 0.842105 | -7.64 | N(c1ccccc1)c1ncc(cn1)Cl | 14 |
| 2jko_ligand_2_9.mol2 | 2jko | 0.842105 | -7.54 | c1(ncc(cn1)Cl)Nc1ccccc1 | 14 |
| 2jkm_ligand_2_22.mol2 | 2jkm | 0.842105 | -7.51 | c1nc(ncc1Cl)Nc1ccccc1 | 14 |
| 3ika_ligand_2_13.mol2 | 3ika | 0.842105 | -7.45 | c1ccc(cc1)Nc1ncc(cn1)Cl | 14 |
| 4li5_ligand_2_1.mol2 | 4li5 | 0.842105 | -7.31 | c1(ncc(cn1)Cl)Nc1ccccc1 | 14 |
106 ,
11
