MRK-1 - Moligand™ , Antagonist of CCR5, CAS No.313994-79-5, Antagonist of CCR5

CAS: 313994-79-5 Cat. No.: M612018 PubChem CID: 5481119

GRADE & PURITY Moligand™

Synonyms

Tox21_300223 | DTXCID8027327 | MK-578 | Q27087736 | CAS-313994-79-5 | (2R)-2-[[(1R,3S,4S)-3-[[4-(5-benzyl-2-ethyl-pyrazol-3-yl)-1-piperidyl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methyl-amino]-3-methyl-butanoic acid | (2R)-2-[[(1R,3S,4S)-3-[[4-[2-ethyl-5-

Storage

Room temperature

Specifications

Synonyms

Tox21_300223 | DTXCID8027327 | MK-578 | Q27087736 | CAS-313994-79-5 | (2R)-2-[[(1R, 3S, 4S)-3-[[4-(5-benzyl-2-ethyl-pyrazol-3-yl)-1-piperidyl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methyl-amino]-3-methyl-butanoic acid | (2R)-2-[[(1R, 3S, 4S)-3-[[4-[2-ethyl-5-

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of CCR5

Names and Identifiers

• Canonical Smiles: CCn1nc(cc1C1CCN(CC1)C[C@H]1C[C@@H](C[C@@H]1c1cccc(c1)F)N([C@@H](C(=O)O)C(C)C)C)Cc1ccccc1
• IUPAC Name: (2R)-2-[[(1R,3S,4S)-3-[[4-[2-ethyl-5-(phenylmethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
• InChIKey: ZTENZJJCFACIAK-ADWVOTLJSA-N
• INCHI: 1S/C35H47FN4O2/c1-5-40-33(21-30(37-40)18-25-10-7-6-8-11-25)26-14-16-39(17-15-26)23-28-20-31(38(4)34(24(2)3)35(41)42)22-32(28)27-12-9-13-29(36)19-27/h6-13,19,21,24,26,28,31-32,34H,5,14-18,20,22-23H2,1-4H3,(H,41,42)/t28-,31+,32-,34-/m1/s1
• Isomeric SMILES: CCN1C(=CC(=N1)CC2=CC=CC=C2)C3CCN(CC3)C[C@H]4C[C@@H](C[C@@H]4C5=CC(=CC=C5)F)N(C)[C@H](C(C)C)C(=O)O
• PubChem CID: 5481119

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Valine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Valine and derivatives
• Alternative Parents: D-alpha-amino acids Aralkylamines Fluorobenzenes Piperidines Aryl fluorides Pyrazoles Heteroaromatic compounds Trialkylamines Amino acids Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Valine or derivatives - Alpha-amino acid - D-alpha-amino acid - Fluorobenzene - Halobenzene - Aralkylamine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Piperidine - Benzenoid - Azole - Heteroaromatic compound - Pyrazole - Tertiary amine - Tertiary aliphatic amine - Amino acid - Organoheterocyclic compound - Azacycle - Carboxylic acid - Monocarboxylic acid or derivatives - Amine - Organohalogen compound - Hydrocarbon derivative - Organofluoride - Organonitrogen compound - Carbonyl group - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as valine and derivatives. These are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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)

CCR5 Tclin C-C chemokine receptor type 5 (0 Activities)

Discover Target: CCR5

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

Chemical and Physical Properties

• Molecular Weight: 574.800 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 11
• Exact Mass: 574.368 Da
• Monoisotopic Mass: 574.368 Da
• Topological Polar Surface Area: 61.600 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 845.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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