Benzamide, 4-((1R)-1-aminoethyl)-N-1H-pyrrolo(2,3-b)pyridin-4-yl-, hydrochloride (1:1) , CAS No.471843-75-1

CAS: 471843-75-1 Cat. No.: B669148 Molecular Weight: 316.78 PubChem CID: 11507964

Synonyms

Y-33075 (hydrochloride) | Y-39983 hydrochloride | Benzamide, 4-((1R)-1-aminoethyl)-N-1H-pyrrolo(2,3-b)pyridin-4-yl-, hydrochloride (1:1) | Y 39983HCl | 3304VH0J6B | 4-[(1R)-1-aminoethyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide;hydrochloride | (R)-4-(1-

Storage

Room temperature

Specifications

Synonyms

Y-33075 (hydrochloride) | Y-39983 hydrochloride | Benzamide, 4-((1R)-1-aminoethyl)-N-1H-pyrrolo(2, 3-b)pyridin-4-yl-, hydrochloride (1:1) | Y 39983HCl | 3304VH0J6B | 4-[(1R)-1-aminoethyl]-N-(1H-pyrrolo[2, 3-b]pyridin-4-yl)benzamide;hydrochloride | (R)-4-(1-

Storage

Room temperature

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CC(C1=CC=C(C=C1)C(=O)NC2=C3C=CNC3=NC=C2)N.Cl
• IUPAC Name: 4-[(1R)-1-aminoethyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide;hydrochloride
• InChIKey: IILQESWQPZIAGP-HNCPQSOCSA-N
• INCHI: 1S/C16H16N4O.ClH/c1-10(17)11-2-4-12(5-3-11)16(21)20-14-7-9-19-15-13(14)6-8-18-15;/h2-10H,17H2,1H3,(H2,18,19,20,21);1H/t10-;/m1./s1
• Isomeric SMILES: C[C@H](C1=CC=C(C=C1)C(=O)NC2=C3C=CNC3=NC=C2)N.Cl
• PubChem CID: 11507964
• Molecular Weight: 316.78

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolopyridines
• Alternative Parents: Benzamides Benzoyl derivatives Aralkylamines Pyridines and derivatives Pyrroles Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Organooxygen compounds Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzamide - Benzoic acid or derivatives - Pyrrolopyridine - Benzoyl - Aralkylamine - Monocyclic benzene moiety - Pyridine - Benzenoid - Heteroaromatic compound - Pyrrole - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Azacycle - Carboxylic acid derivative - Hydrochloride - Organonitrogen compound - Primary aliphatic amine - Organooxygen compound - Primary amine - Organic oxide - Organic oxygen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolopyridines. These are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
• 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)

ROCK2 Tclin Rho-associated protein kinase 2 (1 Activities)

Discover Target: ROCK2

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

ROCK2 Tclin Rho-associated protein kinase 2 (6206 Activities)

Discover Target: ROCK2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 316.780 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 316.109 Da
• Monoisotopic Mass: 316.109 Da
• Topological Polar Surface Area: 83.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 367.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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: 2

XLogP3