Common name
prop-2-enamide
IUPAC name
prop-2-enamide
SMILES
O=C(N)C=C
Common name
prop-2-enamide
IUPAC name
prop-2-enamide
SMILES
O=C(N)C=C
INCHI
InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)
FORMULA
C3H5NO
Common name
prop-2-enamide
IUPAC name
prop-2-enamide
Molecular weight
71.078
clogP
-0.468
clogS
0.226
Frequency
0.0014
HBond Acceptor
1
HBond Donor
2
Total PolarSurface Area
43.09
Number of Rings
0
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01191 | Ceftibuten |
|
Cephalosporins; Antibacterials for Systemic Use; Antiinfectives for Systemic Use; Third-Generation Cephalosporins; | Used to treat acute bacterial exacerbations of chronic bronchitis (ABECB), acute bacterial otitis media, pharyngitis, and tonsilitis. |
| FDBD01509 | Tranilast |
|
; | For the treatment of bronchial asthma, keloid and hypertrophic scar, and allergic disorders such as asthma, allergic rhinitis and atopic dermatitis. |
| FDBD01575 | Afatinib |
|
Antineoplastic Agents; Protein Kinase Inhibitors; Antineoplastic and Immunomodulating Agents; | Afatinib is a kinase inhibitor indicated for the first-line treatment of patient with metastatic non-small cell lung cancer (NSCLC) whose tumours have epidermal growth factor receptor (EGFR) exon 19 deletions or exon 21 (L858R) substitution mutations as detected by an FDA-approved test. |
| 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. |
4 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4o1b_ligand_frag_6.mol2 | 4o1b | 1 | -5.93 | NC(=O)C=C | 5 |
| 2gvj_ligand_frag_6.mol2 | 2gvj | 1 | -5.90 | NC(=O)C=C | 5 |
| 4o1d_ligand_frag_6.mol2 | 4o1d | 1 | -5.89 | NC(=O)C=C | 5 |
| 4y8z_ligand_frag_6.mol2 | 4y8z | 1 | -5.72 | C=CC(=O)N | 5 |
| 2vd0_ligand_frag_1.mol2 | 2vd0 | 1 | -5.71 | NC(=O)C=C | 5 |
| 4crc_ligand_frag_0.mol2 | 4crc | 1 | -5.71 | C(=O)(C=C)N | 5 |
| 4x6p_ligand_frag_4.mol2 | 4x6p | 1 | -5.69 | NC(=O)C=C | 5 |
| 4y8x_ligand_frag_0.mol2 | 4y8x | 1 | -5.69 | C(=O)(C=C)N | 5 |
2625 ,
263
