INCB086550 - Moligand™ , CAS No.I611053

CAS: I611053 Cat. No.: I611053 PubChem CID: 135146787

GRADE & PURITY Moligand™

Synonyms

HY-134884 | AKOS040755509 | GTPL11528 | 2378608-10-5 | INCB 086550 [WHO-DD] | SCHEMBL20294327 | EX-A5004 | T8B91S15VF | BDBM395411 | (R)-1-((7-Cyano-2-(3'-((3-(((R)-3-hydroxypyrrolidin-1-yl)methyl)-1,7-naphthyridin-8-yl)amino)-2,2'-dimethyl-[1,1'-biphenyl

Storage

Room temperature

Specifications

Synonyms

HY-134884 | AKOS040755509 | GTPL11528 | 2378608-10-5 | INCB 086550 [WHO-DD] | SCHEMBL20294327 | EX-A5004 | T8B91S15VF | BDBM395411 | (R)-1-((7-Cyano-2-(3'-((3-(((R)-3-hydroxypyrrolidin-1-yl)methyl)-1, 7-naphthyridin-8-yl)amino)-2, 2'-dimethyl-[1, 1'-biphenyl

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Names and Identifiers

• Canonical Smiles: N#Cc1cc(CN2CC[C@H](C2)C(=O)O)cc2c1oc(n2)c1cccc(c1C)c1cccc(c1C)Nc1nccc2c1ncc(c2)CN1CC[C@H](C1)O
• IUPAC Name: (3R)-1-[[7-cyano-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
• InChIKey: QARLNMDDSQMINK-BVRKHOPBSA-N
• INCHI: 1S/C41H39N7O4/c1-24-32(5-3-7-34(24)40-46-36-17-26(15-30(18-42)38(36)52-40)20-47-13-10-29(22-47)41(50)51)33-6-4-8-35(25(33)2)45-39-37-28(9-12-43-39)16-27(19-44-37)21-48-14-11-31(49)23-48/h3-9,12,15-17,19,29,31,49H,10-11,13-14,20-23H2,1-2H3,(H,43,45)(H,50,51)/t29-,31-/m1/s1
• Isomeric SMILES: CC1=C(C=CC=C1C2=NC3=CC(=CC(=C3O2)C#N)CN4CC[C@H](C4)C(=O)O)C5=C(C(=CC=C5)NC6=NC=CC7=CC(=CN=C76)CN8CC[C@H](C8)O)C
• PubChem CID: 135146787

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Naphthyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Naphthyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthyridines
• Alternative Parents: Pyrrolidine carboxylic acids Hydroxypyridines Hydroxy fatty acids Aralkylamines Amino fatty acids 2-halopyridines N-alkylpyrrolidines Imidolactams Benzene and substituted derivatives Secondary ketimines Oxazolines Oxazoles Heteroaromatic compounds 1,3-aminoalcohols Trialkylamines Secondary alcohols Amino acids Secondary amines Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Nitriles Monocarboxylic acids and derivatives Carboxylic acids Carboximidamides Azacyclic compounds Amidines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthyridine - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine carboxylic acid - 2-halopyridine - Hydroxypyridine - Aralkylamine - Hydroxy fatty acid - Amino fatty acid - Fatty acyl - Imidolactam - Benzenoid - N-alkylpyrrolidine - Pyridine - Monocyclic benzene moiety - Heteroaromatic compound - Secondary ketimine - Pyrrolidine - Oxazoline - Oxazole - Azole - 1,3-aminoalcohol - Amino acid - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - Ketimine - Amino acid or derivatives - Oxacycle - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Secondary amine - Nitrile - Carbonitrile - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Amidine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Imine - Amine - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthyridines. These are compounds containing a naphthyridine moiety, a naphthalene in which a carbon atom has been replaced by a nitrogen in each of the two rings. The naphthyridine skeleton can also be described as an assembly two fused pyridine rings, which do not share their nitrogen atom.
• 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

Chemical and Physical Properties

• Molecular Weight: 693.800 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 9
• Exact Mass: 693.306 Da
• Monoisotopic Mass: 693.306 Da
• Topological Polar Surface Area: 152.000 Ų
• Heavy Atom Count: 52
• Formal Charge: 0
• Complexity: 1280.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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