Common name
N1-methyl-N4-pyrimidin-2-yl-benzene-1,4-diamine
IUPAC name
N1-methyl-N4-pyrimidin-2-yl-benzene-1,4-diamine
SMILES
c1(ccc(cc1)Nc2ncccn2)NC
Common name
N1-methyl-N4-pyrimidin-2-yl-benzene-1,4-diamine
IUPAC name
N1-methyl-N4-pyrimidin-2-yl-benzene-1,4-diamine
SMILES
c1(ccc(cc1)Nc2ncccn2)NC
INCHI
InChI=1S/C11H12N4/c1-12-9-3-5-10(6-4-9)15-11-13-7-2-8-14-11/h2-8,12H,1H3,(H,13,14,15)
FORMULA
C11H12N4
Common name
N1-methyl-N4-pyrimidin-2-yl-benzene-1,4-diamine
IUPAC name
N1-methyl-N4-pyrimidin-2-yl-benzene-1,4-diamine
Molecular weight
200.240
clogP
1.341
clogS
-3.605
Frequency
0.0003
HBond Acceptor
2
HBond Donor
2
Total PolarSurface Area
49.84
Number of Rings
2
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01810 | Osimertinib |
|
Antineoplastic Agents; Protein Kinase Inhibitors; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; CYP3A4 Inhibitors; | Osimertinib is indicated for the treatment of patients with metastatic epidermal growth factor receptor (EGFR) T790M mutation-positive non-small cell lung cancer (NSCLC), as detected by an FDA- approved test, who have progressed on or after EGFR-TKI therapy. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1pxp_ligand_3_2.mol2 | 1pxp | 1 | -7.79 | N(C)(C)c1ccc(cc1)Nc1ncccn1 | 16 |
| 2c5n_ligand_3_2.mol2 | 2c5n | 1 | -7.45 | c1nc(ncc1)Nc1ccc(cc1)N(C)C | 16 |
| 2xnb_ligand_2_3.mol2 | 2xnb | 0.952381 | -7.65 | N(c1ncccn1)c1ccccc1 | 13 |
| 1pxp_ligand_2_1.mol2 | 1pxp | 0.952381 | -7.61 | c1(ccccc1)Nc1ncccn1 | 13 |
| 2vv9_ligand_2_9.mol2 | 2vv9 | 0.952381 | -7.61 | c1(ccccc1)Nc1ncccn1 | 13 |
| 4bbf_ligand_2_12.mol2 | 4bbf | 0.952381 | -7.54 | c1nc(ncc1)Nc1ccccc1 | 13 |
| 2xmy_ligand_2_6.mol2 | 2xmy | 0.952381 | -7.52 | c1nc(ncc1)Nc1ccccc1 | 13 |
| 1urw_ligand_2_7.mol2 | 1urw | 0.952381 | -7.51 | N(c1ncccn1)c1ccccc1 | 13 |
| 4d2s_ligand_2_9.mol2 | 4d2s | 0.952381 | -7.49 | n1c(nccc1)Nc1ccccc1 | 13 |
102 ,
11
