Common name
(3Z)-3-(anilinomethylene)indolin-2-one
IUPAC name
(3Z)-3-(anilinomethylene)indolin-2-one
SMILES
O=C1Nc2c(cccc2)C1=CNc3ccccc3
Common name
(3Z)-3-(anilinomethylene)indolin-2-one
IUPAC name
(3Z)-3-(anilinomethylene)indolin-2-one
SMILES
O=C1Nc2c(cccc2)C1=CNc3ccccc3
INCHI
InChI=1S/C15H12N2O/c18-15-13(10-16-11-6-2-1-3-7-11)12-8-4-5-9-14(12)17-15/h1-10,16H,(H,17,18)/b13-10-
FORMULA
C15H12N2O
Common name
(3Z)-3-(anilinomethylene)indolin-2-one
IUPAC name
(3Z)-3-(anilinomethylene)indolin-2-one
Molecular weight
236.269
clogP
2.655
clogS
-4.132
Frequency
0.0003
HBond Acceptor
1
HBond Donor
2
Total PolarSurface Area
41.13
Number of Rings
3
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 |
|---|---|---|---|---|---|
| 1ke5_ligand_1_0.mol2 | 1ke5 | 0.884615 | -7.43 | N1c2c(/C(=C/N)/C1=O)cccc2 | 12 |
| 1ke8_ligand_1_0.mol2 | 1ke8 | 0.884615 | -7.37 | N/C=C/1\C(=O)Nc2c1cccc2 | 12 |
| 1ke9_ligand_1_0.mol2 | 1ke9 | 0.884615 | -7.36 | N1c2c(/C(=C/N)/C1=O)cccc2 | 12 |
| 2x7o_ligand_1_3.mol2 | 2x7o | 0.884615 | -6.96 | N/C=C\1/c2ccccc2NC1=O | 12 |
| 4fe6_ligand_frag_0.mol2 | 4fe6 | 0.859649 | -7.11 | O=C1Nc2c(/C/1=C(/NC)\C)cccc2 | 14 |
| 1ke5_ligand.mol2 | 1ke5 | 0.8 | -9.02 | N1C(=O)/C(=C\Nc2ccc(cc2)S(=O)(=O)NC)/c2ccccc12 | 24 |
| 1ke5_ligand_frag_0.mol2 | 1ke5 | 0.778846 | -7.50 | N1c2c(C(=C)C1=O)cccc2 | 11 |
| 1ke8_ligand_frag_0.mol2 | 1ke8 | 0.778846 | -7.45 | O=C1C(=C)c2c(N1)cccc2 | 11 |
| 1ke9_ligand_frag_0.mol2 | 1ke9 | 0.778846 | -7.44 | N1c2c(C(=C)C1=O)cccc2 | 11 |
| 1ke7_ligand_frag_0.mol2 | 1ke7 | 0.778846 | -7.42 | O=C1C(=C)c2c(N1)cccc2 | 11 |
101 ,
11
