BIBF-1202   Click here for help

GtoPdb Ligand ID: 8096

Synonyms: BIBF 1202
Compound class: Synthetic organic
Comment: BIBF-1202 is the major metabolite of nintedanib, produced by methyl ester cleavage [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 105.22
Molecular weight 525.24
XLogP 2.82
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CN1CCN(CC1)CC(=O)N(c1ccc(cc1)NC(=C1C(=O)Nc2c1ccc(c2)C(=O)O)c1ccccc1)C
Isomeric SMILES CN1CCN(CC1)CC(=O)N(c1ccc(cc1)N/C(=C/1\C(=O)Nc2c1ccc(c2)C(=O)O)/c1ccccc1)C
InChI InChI=1S/C30H31N5O4/c1-33-14-16-35(17-15-33)19-26(36)34(2)23-11-9-22(10-12-23)31-28(20-6-4-3-5-7-20)27-24-13-8-21(30(38)39)18-25(24)32-29(27)37/h3-13,18,31H,14-17,19H2,1-2H3,(H,32,37)(H,38,39)/b28-27-
InChI Key KEHNCEDHZGQSNP-DQSJHHFOSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3Z)-3-[[[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylic acid
Synonyms Click here for help
BIBF 1202
Database Links Click here for help
CAS Registry No. 894783-71-2
GtoPdb PubChem SID 249565776
PubChem CID 11606145
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