Common name
methyl 3-methylene-2-oxo-indoline-6-carboxylate
IUPAC name
methyl 3-methylene-2-oxo-indoline-6-carboxylate
SMILES
O(C(=O)c1ccc2c(c1)NC(=O)C2=C)C
Common name
methyl 3-methylene-2-oxo-indoline-6-carboxylate
IUPAC name
methyl 3-methylene-2-oxo-indoline-6-carboxylate
SMILES
O(C(=O)c1ccc2c(c1)NC(=O)C2=C)C
INCHI
InChI=1S/C11H9NO3/c1-6-8-4-3-7(11(14)15-2)5-9(8)12-10(6)13/h3-5H,1H2,2H3,(H,12,13)
FORMULA
C11H9NO3
Common name
methyl 3-methylene-2-oxo-indoline-6-carboxylate
IUPAC name
methyl 3-methylene-2-oxo-indoline-6-carboxylate
Molecular weight
203.194
clogP
2.016
clogS
-2.903
Frequency
0.0003
HBond Acceptor
3
HBond Donor
1
Total PolarSurface Area
55.4
Number of Rings
2
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01662 | Nintedanib |
|
Antineoplastic Agents; Enzyme Inhibitors; Protein Kinase Inhibitors; Antineoplastic and Immunomodulating Agents; | Nintedanib is indicated for the treatment of idiopathic pulmonary fibrosis (IPF). |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3c7q_ligand_frag_0.mol2 | 3c7q | 1 | -7.54 | C1(=C)c2c(cc(cc2)C(=O)OC)NC1=O | 15 |
| 1ke5_ligand_frag_0.mol2 | 1ke5 | 0.75 | -7.50 | N1c2c(C(=C)C1=O)cccc2 | 11 |
| 1ke8_ligand_frag_0.mol2 | 1ke8 | 0.75 | -7.45 | O=C1C(=C)c2c(N1)cccc2 | 11 |
| 1ke9_ligand_frag_0.mol2 | 1ke9 | 0.75 | -7.44 | N1c2c(C(=C)C1=O)cccc2 | 11 |
| 1ke7_ligand_frag_0.mol2 | 1ke7 | 0.75 | -7.42 | O=C1C(=C)c2c(N1)cccc2 | 11 |
| 2pe1_ligand_1_1.mol2 | 2pe1 | 0.700855 | -7.54 | C(=C\1/c2ccccc2NC1=O)/C | 12 |
| 1ke5_ligand_1_0.mol2 | 1ke5 | 0.680672 | -7.43 | N1c2c(/C(=C/N)/C1=O)cccc2 | 12 |
| 1ke8_ligand_1_0.mol2 | 1ke8 | 0.680672 | -7.37 | N/C=C/1\C(=O)Nc2c1cccc2 | 12 |
| 1ke9_ligand_1_0.mol2 | 1ke9 | 0.680672 | -7.36 | N1c2c(/C(=C/N)/C1=O)cccc2 | 12 |
| 2x7o_ligand_1_3.mol2 | 2x7o | 0.680672 | -6.96 | N/C=C\1/c2ccccc2NC1=O | 12 |
100 ,
11
