Bomedemstat , Lysine-specific histone demethylase 1 inhibitor, CAS No.1990504-34-1, Lysine-specific histone demethylase 1 inhibitor

CAS: 1990504-34-1 Cat. No.: B671325 Molecular Weight: 519.6 EC Number: 972-151-9 PubChem CID: 122460381

Synonyms

Bomedemstat | N-[(2S)-1-(4-(methyl)piperazin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)-cyclopropyl]amino]-1-oxopentan-2-yl]-4-(1H-1,2,3-triazol-1-yl)benzamide | KQKBMHGOHXOHTD-KKUQBAQOSA-N | WHO 11114 | DB15126 | Y2T4ALDEAT | GLXC-26713 | BOMEDEMSTAT [WHO-DD]

Storage

Room temperature

Specifications

Synonyms

Bomedemstat | N-[(2S)-1-(4-(methyl)piperazin-1-yl)-5-[[(1R, 2S)-2-(4-fluorophenyl)-cyclopropyl]amino]-1-oxopentan-2-yl]-4-(1H-1, 2, 3-triazol-1-yl)benzamide | KQKBMHGOHXOHTD-KKUQBAQOSA-N | WHO 11114 | DB15126 | Y2T4ALDEAT | GLXC-26713 | BOMEDEMSTAT [WHO-DD]

Storage

Room temperature

Action Type

INHIBITOR

Mechanism of action

Lysine-specific histone demethylase 1 inhibitor

Product Properties

• ALogP: 2.3

Names and Identifiers

• Canonical Smiles: CN1CCN(CC1)C(=O)C(CCCNC2CC2C3=CC=C(C=C3)F)NC(=O)C4=CC=C(C=C4)N5C=CN=N5
• IUPAC Name: N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide
• InChIKey: KQKBMHGOHXOHTD-KKUQBAQOSA-N
• INCHI: 1S/C28H34FN7O2/c1-34-15-17-35(18-16-34)28(38)25(3-2-12-30-26-19-24(26)20-4-8-22(29)9-5-20)32-27(37)21-6-10-23(11-7-21)36-14-13-31-33-36/h4-11,13-14,24-26,30H,2-3,12,15-19H2,1H3,(H,32,37)/t24-,25-,26+/m0/s1
• Isomeric SMILES: CN1CCN(CC1)C(=O)[C@H](CCCN[C@@H]2C[C@H]2C3=CC=C(C=C3)F)NC(=O)C4=CC=C(C=C4)N5C=CN=N5
• PubChem CID: 122460381
• Molecular Weight: 519.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 Hippuric acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides
• Direct Parent: Hippuric acids and derivatives
• Alternative Parents: N-acyl-alpha amino acids and derivatives Alpha amino acid amides Phenyl-1,2,3-triazoles Benzoyl derivatives N-methylpiperazines Fluorobenzenes Aralkylamines Aryl fluorides Tertiary carboxylic acid amides Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Dialkylamines Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acyl-alpha amino acid or derivatives - Hippuric acid or derivatives - Alpha-amino acid amide - Phenyl-1,2,3-triazole - Phenyltriazole - Alpha-amino acid or derivatives - Benzoyl - Aralkylamine - N-alkylpiperazine - N-methylpiperazine - Halobenzene - Fluorobenzene - Piperazine - 1,4-diazinane - Aryl halide - Aryl fluoride - Heteroaromatic compound - 1,2,3-triazole - Triazole - Tertiary carboxylic acid amide - Azole - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Secondary amine - Secondary aliphatic amine - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Carbonyl group - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hippuric acids and derivatives. These are compounds containing a hippuric acid or a derivative, with a structure characterized the presence of a benzoyl group linked to the N-terminal of a glycine.
• 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: 519.600 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 10
• Exact Mass: 519.276 Da
• Monoisotopic Mass: 519.276 Da
• Topological Polar Surface Area: 95.400 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 779.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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