CH-4051 - Moligand™ , CAS No.C608518

CAS: C608518 Cat. No.: C608518 PubChem CID: 11532464

GRADE & PURITY Moligand™

Synonyms

L-Mobiletrex | L-Glutamic acid, N-(4-(2-(2,4-diamino-6-quinazolinyl)ethyl)benzoyl)-4-methylene- | (2S)-2-((4-(2-(2,4-Diaminoquinazolin-6-yl)ethyl)benzoyl)amino)-4-methylene-pentanedioic acid | Formula (10) [WO2012078708A1] | CH-1504 L-Isomer | ch-4051 | G

Storage

Room temperature

Specifications

Synonyms

L-Mobiletrex | L-Glutamic acid, N-(4-(2-(2, 4-diamino-6-quinazolinyl)ethyl)benzoyl)-4-methylene- | (2S)-2-((4-(2-(2, 4-Diaminoquinazolin-6-yl)ethyl)benzoyl)amino)-4-methylene-pentanedioic acid | Formula (10) [WO2012078708A1] | CH-1504 L-Isomer | ch-4051 | G

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Names and Identifiers

• Canonical Smiles: OC(=O)[C@@H](NC(=O)c1ccc(cc1)CCc1ccc2c(c1)c(N)nc(n2)N)CC(=C)C(=O)O
• IUPAC Name: (2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioic acid
• InChIKey: NAWXUBYGYWOOIX-SFHVURJKSA-N
• INCHI: 1S/C23H23N5O5/c1-12(21(30)31)10-18(22(32)33)26-20(29)15-7-4-13(5-8-15)2-3-14-6-9-17-16(11-14)19(24)28-23(25)27-17/h4-9,11,18H,1-3,10H2,(H,26,29)(H,30,31)(H,32,33)(H4,24,25,27,28)/t18-/m0/s1
• Isomeric SMILES: C=C(C[C@@H](C(=O)O)NC(=O)C1=CC=C(C=C1)CCC2=CC3=C(C=C2)N=C(N=C3N)N)C(=O)O
• PubChem CID: 11532464

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: N-acyl-alpha amino acids Hippuric acids Quinazolinamines Benzoyl derivatives Aminopyrimidines and derivatives Imidolactams Dicarboxylic acids and derivatives Heteroaromatic compounds Secondary carboxylic acid amides Amino acids Azacyclic compounds Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Primary amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Stilbene - Hippuric acid or derivatives - Hippuric acid - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Quinazolinamine - Alpha-amino acid or derivatives - Quinazoline - Benzamide - Benzoic acid or derivatives - Benzoyl - Aminopyrimidine - Imidolactam - Benzenoid - Dicarboxylic acid or derivatives - Pyrimidine - Monocyclic benzene moiety - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Amino acid - Organoheterocyclic compound - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• 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