Common name
(E)-but-2-enamide
IUPAC name
(E)-but-2-enamide
SMILES
O=C(N)C=CC
Common name
(E)-but-2-enamide
IUPAC name
(E)-but-2-enamide
SMILES
O=C(N)C=CC
INCHI
InChI=1S/C4H7NO/c1-2-3-4(5)6/h2-3H,1H3,(H2,5,6)/b3-2+
FORMULA
C4H7NO
Common name
(E)-but-2-enamide
IUPAC name
(E)-but-2-enamide
Molecular weight
85.104
clogP
-0.285
clogS
0.161
Frequency
0.0010
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 |
|---|---|---|---|---|
| FDBD00153 | Crotamiton |
|
Pesticides; Antiscabies Agents; Ectoparasiticides for Topical Use, Incl. Insecticides; Ectoparaciticides, Insecticides and Repellents; Antiparasitic Products, Insecticides and Repellents; | For eradication of scabies (. |
| 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. |
| FDBD02327 | crotamiton |
|
Insecticide | Insecticide |
3 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3m2u_ligand_3_49.mol2 | 3m2u | 1 | -6.12 | C(=C\C(=O)N)/C | 6 |
| 1bsk_ligand_3_81.mol2 | 1bsk | 1 | -5.93 | C/C=C\C(=O)N | 6 |
| 2qhz_ligand_frag_1.mol2 | 2qhz | 1 | -5.81 | C(=C\C(=O)N)\C | 6 |
| 1biw_ligand_3_102.mol2 | 1biw | 1 | -5.79 | NC(=O)/C=C\C | 6 |
| 4u0g_ligand_1_0.mol2 | 4u0g | 1 | -5.78 | O=C(/C=C/C)N | 6 |
| 2itk_ligand_3_559.mol2 | 2itk | 1 | -5.15 | C/C=C/C(=O)N | 6 |
| 1biw_ligand_4_286.mol2 | 1biw | 0.8125 | -6.08 | NC(=O)/C(=C\C)/C | 7 |
| 4o1b_ligand_frag_6.mol2 | 4o1b | 0.769231 | -5.93 | NC(=O)C=C | 5 |
| 2gvj_ligand_frag_6.mol2 | 2gvj | 0.769231 | -5.90 | NC(=O)C=C | 5 |
107 ,
11
