BIBF-1202 - Moligand™ , Inhibitor of kinase insert domain receptor, CAS No.894783-71-2, Inhibitor of kinase insert domain receptor

CAS: 894783-71-2 Cat. No.: B608058 Molecular Weight: 525.6 PubChem CID: 135461425

GRADE & PURITY Moligand™

Synonyms

GTPL8096 | UNII-LW8QB286HN | LW8QB286HN | (3Z)-2,3-Dihydro-3-(((4-(methyl(2-(4-methyl-1-piperazinyl)acetyl)amino)phenyl)amino)phenylmethylene)-2-oxo-1H-indole-6-carboxylic acid | Nintedanib carboxylic acid | Nintedanib Impurity 6 | ZB1507 | (3Z)-3-[[[4-[m

Storage

Room temperature

Specifications

Synonyms

GTPL8096 | UNII-LW8QB286HN | LW8QB286HN | (3Z)-2, 3-Dihydro-3-(((4-(methyl(2-(4-methyl-1-piperazinyl)acetyl)amino)phenyl)amino)phenylmethylene)-2-oxo-1H-indole-6-carboxylic acid | Nintedanib carboxylic acid | Nintedanib Impurity 6 | ZB1507 | (3Z)-3-[[[4-[m

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of kinase insert domain receptor

Names and Identifiers

• Canonical Smiles: CN1CCN(CC1)CC(=O)N(C)C2=CC=C(C=C2)N=C(C3=CC=CC=C3)C4=C(NC5=C4C=CC(=C5)C(=O)O)O
• IUPAC Name: 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid
• InChIKey: SDJMWYVJAVLZEG-UHFFFAOYSA-N
• 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/h3-13,18,32,37H,14-17,19H2,1-2H3,(H,38,39)
• Isomeric SMILES: CN1CCN(CC1)CC(=O)N(C)C2=CC=C(C=C2)N=C(C3=CC=CC=C3)C4=C(NC5=C4C=CC(=C5)C(=O)O)O
• PubChem CID: 135461425
• Molecular Weight: 525.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indolecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxylic acids
• Alternative Parents: N-piperazineacetamides Hydroxyindoles Alpha amino acids and derivatives Indoles Anilides N-methylpiperazines Substituted pyrroles Tertiary carboxylic acid amides Secondary ketimines Heteroaromatic compounds Azomethines Trialkylamines Amino acids Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid - Hydroxyindole - N-piperazineacetamide - Alpha-amino acid or derivatives - Anilide - Indole - N-alkylpiperazine - N-methylpiperazine - Benzenoid - Substituted pyrrole - Piperazine - 1,4-diazinane - Monocyclic benzene moiety - Heteroaromatic compound - Tertiary carboxylic acid amide - Secondary ketimine - Pyrrole - Azomethine - Amino acid - 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 - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Imine - Carbonyl group - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indolecarboxylic acids. These are compounds containing a carboxylic acid group linked to an indole.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

KDR Tclin Vascular endothelial growth factor receptor 2 (1 Activities)

Discover Target: KDR

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 525.600 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 525.238 Da
• Monoisotopic Mass: 525.238 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 877.000
• 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