melphalan flufenamide - Moligand™ , CAS No.380449-51-4

CAS: 380449-51-4 Cat. No.: M611785 PubChem CID: 9935639

GRADE & PURITY Moligand™

Synonyms

(+/-)-Hyoscyamine | Melflufen | MELPHALAN FLUFENAMIDE [USAN] | Q27277739 | D11865 | F70C5K4786 | HY-105019 | Melphalan flufenamide (USAN/INN) | SCHEMBL18239898 | PRODRUG J1 | Prodrug J-1 | AKOS040752993 | AMY25190 | 380449-51-4 (free base) | Prodrug J 1 |

Storage

Room temperature

Specifications

Sinonimi

(+/-)-Hyoscyamine | Melflufen | MELPHALAN FLUFENAMIDE [USAN] | Q27277739 | D11865 | F70C5K4786 | HY-105019 | Melphalan flufenamide (USAN/INN) | SCHEMBL18239898 | PRODRUG J1 | Prodrug J-1 | AKOS040752993 | AMY25190 | 380449-51-4 (free base) | Prodrug J 1 |

Specifiche e purezza

Moligand™

Condizioni di conservazione di stoccaggio

Room temperature

Grado

Moligand™

Nomi e identificatori

• Sorrisi canonici: ClCCN(c1ccc(cc1)C[C@@H](C(=O)N[C@H](C(=O)OCC)Cc1ccc(cc1)F)N)CCCl
• IUPAC Name: ethyl (2S)-2-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate
• InChIKey: YQZNKYXGZSVEHI-VXKWHMMOSA-N
• INCHI: 1S/C24H30Cl2FN3O3/c1-2-33-24(32)22(16-18-3-7-19(27)8-4-18)29-23(31)21(28)15-17-5-9-20(10-6-17)30(13-11-25)14-12-26/h3-10,21-22H,2,11-16,28H2,1H3,(H,29,31)/t21-,22-/m0/s1
• Isomeri SMILES: CCOC(=O)[C@H](CC1=CC=C(C=C1)F)NC(=O)[C@H](CC2=CC=C(C=C2)N(CCCl)CCCl)N
• PubChem CID: 9935639

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Not available
• Direct Parent: Peptides
• Alternative Parents: Phenylalanine and derivatives Alpha amino acid esters N-acyl-alpha amino acids and derivatives Alpha amino acid amides Amphetamines and derivatives Aniline and substituted anilines Nitrogen mustard compounds Dialkylarylamines Aralkylamines Fatty acid esters Fluorobenzenes Fatty amides Aryl fluorides Secondary carboxylic acid amides Carboxylic acid esters Monocarboxylic acids and derivatives Carbonyl compounds Alkyl chlorides Organic oxides Organochlorides Organofluorides Hydrocarbon derivatives Monoalkylamines
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha peptide - Phenylalanine or derivatives - Alpha-amino acid ester - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Alpha-amino acid or derivatives - Amphetamine or derivatives - Aniline or substituted anilines - Nitrogen mustard - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aralkylamine - Fatty acid ester - Halobenzene - Fluorobenzene - Benzenoid - Fatty acyl - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Fatty amide - Secondary carboxylic acid amide - Tertiary amine - Amino acid or derivatives - Carboxamide group - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic oxygen compound - Primary aliphatic amine - Alkyl chloride - Alkyl halide - Carbonyl group - Organohalogen compound - Organochloride - Organofluoride - Hydrocarbon derivative - Organonitrogen compound - Amine - Organic oxide - Organooxygen compound - Primary amine - Organic nitrogen compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
• 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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Peso molecolare: 498.400 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 14
• Exact Mass: 497.165 Da
• Monoisotopic Mass: 497.165 Da
• Topological Polar Surface Area: 84.700 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 579.000
• 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