GRADE & PURITY ≥97%

Synonyms

1013753-99-5 | (2S)-2-{[1-(BENZENESULFONYL)PIPERIDIN-4-YL]FORMAMIDO}-N-[(2-METHOXYPHENYL)METHYL]PROPANAMIDE | HY-W062696 | SMR000653344 | MLS001032170 | AKOS005541805 | HMS2958L22 | N-[(1S)-2-[[(2-methoxyphenyl)methyl]amino]-1-methyl-2-oxoethyl]-1-(phenyl

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1013753-99-5 | (2S)-2-{[1-(BENZENESULFONYL)PIPERIDIN-4-YL]FORMAMIDO}-N-[(2-METHOXYPHENYL)METHYL]PROPANAMIDE | HY-W062696 | SMR000653344 | MLS001032170 | AKOS005541805 | HMS2958L22 | N-[(1S)-2-[[(2-methoxyphenyl)methyl]amino]-1-methyl-2-oxoethyl]-1-(phenyl

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C(=O)NCC1=CC=CC=C1OC)NC(=O)C2CCN(CC2)S(=O)(=O)C3=CC=CC=C3
• IUPAC Name: 1-(benzenesulfonyl)-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide
• InChIKey: RCWXKFCEGKXUIN-KRWDZBQOSA-N
• INCHI: 1S/C23H29N3O5S/c1-17(22(27)24-16-19-8-6-7-11-21(19)31-2)25-23(28)18-12-14-26(15-13-18)32(29,30)20-9-4-3-5-10-20/h3-11,17-18H,12-16H2,1-2H3,(H,24,27)(H,25,28)/t17-/m0/s1
• Isomeric SMILES: C[C@@H](C(=O)NCC1=CC=CC=C1OC)NC(=O)C2CCN(CC2)S(=O)(=O)C3=CC=CC=C3
• PubChem CID: 17585104
• Molecular Weight: 459.558

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Peptidomimetics
      • Subclass Hybrid peptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Peptidomimetics
• Subclass: Hybrid peptides
• Intermediate Tree Nodes: Not available
• Direct Parent: Hybrid peptides
• Alternative Parents: N-acyl-alpha amino acids and derivatives Alpha amino acid amides Alanine and derivatives Benzenesulfonamides Piperidinecarboxamides Benzenesulfonyl compounds Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Organosulfonamides Sulfonyls Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Hybrid peptide - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Alanine or derivatives - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Benzenesulfonamide - Benzenesulfonyl group - Piperidinecarboxamide - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Organosulfonic acid amide - Piperidine - Benzenoid - Monocyclic benzene moiety - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Sulfonyl - Secondary carboxylic acid amide - Carboxamide group - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Ether - Organonitrogen compound - Carbonyl group - Organopnictogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Organosulfur compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hybrid peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.
• 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)

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GCN5 Histone acetyltransferase GCN5 (89 Activities)

Discover Target: GCN5

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 459.600 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 459.183 Da
• Monoisotopic Mass: 459.183 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 724.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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