Common name
N-[2-(dimethylamino)phenyl]prop-2-enamide
IUPAC name
N-[2-(dimethylamino)phenyl]prop-2-enamide
SMILES
O=C(Nc1c(cccc1)N(C)C)C=C
Common name
N-[2-(dimethylamino)phenyl]prop-2-enamide
IUPAC name
N-[2-(dimethylamino)phenyl]prop-2-enamide
SMILES
O=C(Nc1c(cccc1)N(C)C)C=C
INCHI
InChI=1S/C11H14N2O/c1-4-11(14)12-9-7-5-6-8-10(9)13(2)3/h4-8H,1H2,2-3H3,(H,12,14)
FORMULA
C11H14N2O
Common name
N-[2-(dimethylamino)phenyl]prop-2-enamide
IUPAC name
N-[2-(dimethylamino)phenyl]prop-2-enamide
Molecular weight
190.242
clogP
1.334
clogS
-2.352
Frequency
0.0003
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
32.34
Number of Rings
1
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 |
|---|---|---|---|---|---|
| 2og8_ligand_3_38.mol2 | 2og8 | 0.818182 | -7.13 | N(C(=O)C)c1c(NC=O)cccc1 | 13 |
| 4yv2_ligand.mol2 | 4yv2 | 0.692308 | -7.39 | c1ccc(cc1)NC(=O)/C=C\S | 13 |
| 3b68_ligand_1_0.mol2 | 3b68 | 0.659091 | -7.48 | c1(ccccc1)NC(=O)C | 10 |
| 3chs_ligand_2_2.mol2 | 3chs | 0.659091 | -7.46 | CC(=O)Nc1ccccc1 | 10 |
| 3chr_ligand_2_11.mol2 | 3chr | 0.659091 | -7.40 | CC(=O)Nc1ccccc1 | 10 |
| 3chq_ligand_2_15.mol2 | 3chq | 0.659091 | -7.36 | CC(=O)Nc1ccccc1 | 10 |
| 3n86_ligand_2_4.mol2 | 3n86 | 0.659091 | -7.31 | CC(=O)Nc1ccccc1 | 10 |
| 4msk_ligand_2_9.mol2 | 4msk | 0.659091 | -7.22 | c1(ccccc1)NC(=O)C | 10 |
| 5avi_ligand_1_2.mol2 | 5avi | 0.659091 | -7.22 | c1ccccc1N(C(=O)C)C | 11 |
112 ,
12
