PD123177 - Moligand™ , Antagonist of AT 2 receptor, CAS No.114785-12-5, Antagonist of AT 2 receptor

CAS: 114785-12-5 Cat. No.: P612646 PubChem CID: 114899

GRADE & PURITY Moligand™

Synonyms

PDSP1_000649 | 1H-Imidazo(4,5-c)pyridine-6-carboxylic acid, 1-((4-amino-3-methylphenyl)methyl)-5-(diphenylacetyl)-4,5,6,7-tetrahydro- | PD 123177 | PDSP2_000643 | PD123177 | PD-123177 | BDBM50370405 | DTXSID90921497 | 1-[(4-Amino-3-methylphenyl)methyl]-5-

Storage

Room temperature

Specifications

Synonyms

PDSP1_000649 | 1H-Imidazo(4, 5-c)pyridine-6-carboxylic acid, 1-((4-amino-3-methylphenyl)methyl)-5-(diphenylacetyl)-4, 5, 6, 7-tetrahydro- | PD 123177 | PDSP2_000643 | PD123177 | PD-123177 | BDBM50370405 | DTXSID90921497 | 1-[(4-Amino-3-methylphenyl)methyl]-5-

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of AT 2 receptor

Names and Identifiers

• Canonical Smiles: OC(=O)C1Cc2c(CN1C(=O)C(c1ccccc1)c1ccccc1)ncn2Cc1ccc(c(c1)C)N
• IUPAC Name: 1-[(4-amino-3-methylphenyl)methyl]-5-[2,2-di(phenyl)acetyl]-6,7-dihydro-4H-imidazo[5,4-d]pyridine-6-carboxylic acid
• InChIKey: KLVDUSUYBDMJKR-UHFFFAOYSA-N
• INCHI: 1S/C29H28N4O3/c1-19-14-20(12-13-23(19)30)16-32-18-31-24-17-33(26(29(35)36)15-25(24)32)28(34)27(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-14,18,26-27H,15-17,30H2,1H3,(H,35,36)
• Isomeric SMILES: CC1=C(C=CC(=C1)CN2C=NC3=C2CC(N(C3)C(=O)C(C4=CC=CC=C4)C5=CC=CC=C5)C(=O)O)N
• PubChem CID: 114899

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Alpha amino acids and derivatives Phenylacetamides Imidazopyridines Imidazopiperidines Aminotoluenes Aniline and substituted anilines N-substituted imidazoles Tertiary carboxylic acid amides Heteroaromatic compounds Amino acids Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Organopnictogen compounds Primary amines Carbonyl compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diphenylmethane - Alpha-amino acid or derivatives - Phenylacetamide - Imidazopiperidine - Imidazopyridine - Aminotoluene - Aniline or substituted anilines - Toluene - N-substituted imidazole - Azole - Heteroaromatic compound - Imidazole - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Amino acid - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic oxygen compound - Hydrocarbon derivative - Amine - Organic nitrogen compound - Organic oxide - Carbonyl group - Primary amine - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• External Descriptors: diarylmethane

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)

AGTR2 Tchem Type-2 angiotensin II receptor (0 Activities)

Discover Target: AGTR2

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

Chemical and Physical Properties

• Molecular Weight: 480.600 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 480.216 Da
• Monoisotopic Mass: 480.216 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 748.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1