Information
BIBF-0775 is a selective inhibitor oftransforming growth factor β Receptor I (TGFβRI,Alk5)with an IC50 of 34nM.
Targets
ALK5 (Cell-free assay) 34 nM
| ALogP | 4.574 |
|---|---|
| HBD Count | 2 |
| Rotatable Bond | 7 |
| Canonical Smiles | CCN(C)C(=O)C1=CC2=C(C=C1)C(=C(N2)O)C(=NC3=CC=C(C=C3)CN4CCCCC4)C5=CC=CC=C5 |
|---|---|
| IUPAC Name | N-ethyl-2-hydroxy-N-methyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxamide |
| InChIKey | JGQSLTZPBLZNBX-UHFFFAOYSA-N |
| INCHI | 1S/C31H34N4O2/c1-3-34(2)31(37)24-14-17-26-27(20-24)33-30(36)28(26)29(23-10-6-4-7-11-23)32-25-15-12-22(13-16-25)21-35-18-8-5-9-19-35/h4,6-7,10-17,20,33,36H,3,5,8-9,18-19,21H2,1-2H3 |
| Isomeric SMILES | CCN(C)C(=O)C1=CC2=C(C=C1)C(=C(N2)O)C(=NC3=CC=C(C=C3)CN4CCCCC4)C5=CC=CC=C5 |
| PubChem CID | 135837779 |
| Molecular Weight | 494.63 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Piperidines |
| Subclass | Benzylpiperidines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | N-benzylpiperidines |
| Alternative Parents | Indolecarboxamides and derivatives Indoles Phenylmethylamines Benzylamines Aralkylamines N-acyl amines Tertiary carboxylic acid amides Secondary ketimines Pyrroles Heteroaromatic compounds Trialkylamines Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | N-benzylpiperidine - Indolecarboxylic acid derivative - Indolecarboxamide derivative - Indole or derivatives - Indole - Phenylmethylamine - Benzylamine - Aralkylamine - Benzenoid - N-acyl-amine - Monocyclic benzene moiety - Heteroaromatic compound - Tertiary carboxylic acid amide - Secondary ketimine - Pyrrole - Tertiary aliphatic amine - Tertiary amine - Ketimine - Carboxamide group - Amino acid or derivatives - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Imine - Amine - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom. |
| External Descriptors | Not available |
| DMSO(mg / mL) Max Solubility | 14 |
|---|---|
| DMSO(mM) Max Solubility | 28.3039847967167 |
| Water(mg / mL) Max Solubility | ＜1 |
| Molecular Weight | 494.600 g/mol |
| XLogP3 | 5.700 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 7 |
| Exact Mass | 494.268 Da |
| Monoisotopic Mass | 494.268 Da |
| Topological Polar Surface Area | 71.900 Ų |
| Heavy Atom Count | 37 |
| Formal Charge | 0 |
| Complexity | 767.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
