IUPAC name
methyl (3Z)-2-hydroxy-3-[({4-[N-methyl-2-(4-methylpiperazin-1-yl)acetamido]phenyl}amino)(phenyl)methylidene]-3H-indole-6-carboxylate
SMILES
COC(=O)C1=CC2=C(C=C1)\C(=C(\NC1=CC=C(C=C1)N(C)C(=O)CN1CCN(C)CC1)C1=CC=CC=C1)C(O)=N2
Compound class
Antineoplastic Agents; Enzyme Inhibitors; Protein Kinase Inhibitors; Antineoplastic and Immunomodulating Agents;
Therapeutic area
Nintedanib is indicated for the treatment of idiopathic pulmonary fibrosis (IPF).
Common name
Nintedanib
IUPAC name
methyl (3Z)-2-hydroxy-3-[({4-[N-methyl-2-(4-methylpiperazin-1-yl)acetamido]phenyl}amino)(phenyl)methylidene]-3H-indole-6-carboxylate
SMILES
COC(=O)C1=CC2=C(C=C1)\C(=C(\NC1=CC=C(C=C1)N(C)C(=O)CN1CCN(C)CC1)C1=CC=CC=C1)C(O)=N2
INCHI
InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28-
FORMULA
C31H33N5O4
Common name
Nintedanib
IUPAC name
methyl (3Z)-2-hydroxy-3-[({4-[N-methyl-2-(4-methylpiperazin-1-yl)acetamido]phenyl}amino)(phenyl)methylidene]-3H-indole-6-carboxylate
Molecular weight
539.625
clogP
3.446
clogS
-5.804
HBond Acceptor
7
HBond Donor
2
Total Polar Surface Area
97.71
Number of Rings
5
Rotatable Bond
9
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF04097 | (3Z)-3-(aminomethylene)indolin-2-one |
|
O=C1Nc2c(cccc2)C1=CN | 0.0003 |
| FDBF04099 | (3Z)-3-(anilinomethylene)indolin-2-one |
|
O=C1Nc2c(cccc2)C1=CNc3ccccc3 | 0.0003 |
| FDBF04102 | N-(4-aminophenyl)-N-methyl-formamide |
|
O=CN(C)c1ccc(cc1)N | 0.0003 |
| FDBF04104 | N-(4-aminophenyl)-N-methyl-acetamide |
|
O=C(N(C)c1ccc(cc1)N)C | 0.0003 |
| FDBF04105 | 3-methyleneindolin-2-one |
|
O=C1Nc2c(cccc2)C1=C | 0.0003 |
