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RN-1 , CAS No.R613221, Inhibitor of lysine demethylase 1A
Basic Description
Specifications & Purity
Moligand™
Grade
Moligand™
Action Type
INHIBITOR
Mechanism of action
Inhibitor of lysine demethylase 1A
Taxonomic Classification
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
Alpha amino acid amides
Alternative Parents
Phenoxy compounds Phenol ethers N-methylpiperazines Aralkylamines Alkyl aryl ethers Tertiary carboxylic acid amides Trialkylamines Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Alpha-amino acid amide - Phenoxy compound - Phenol ether - Alkyl aryl ether - Aralkylamine - N-alkylpiperazine - N-methylpiperazine - Monocyclic benzene moiety - 1,4-diazinane - Piperazine - Benzenoid - Tertiary carboxylic acid amide - Carboxamide group - Tertiary amine - Tertiary aliphatic amine - Secondary amine - Azacycle - Ether - Secondary aliphatic amine - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
2-{[(1R,2S)-2-[4-(benzyloxy)phenyl]cyclopropyl]amino}-1-(4-methylpiperazin-1-yl)ethan-1-one
INCHI
InChI=1S/C23H29N3O2/c1-25-11-13-26(14-12-25)23(27)16-24-22-15-21(22)19-7-9-20(10-8-19)28-17-18-5-3-2-4-6-18/h2-10,21-22,24H,11-17H2,1H3/t21-,22+/m0/s1
InChIKey
YAMSXCOVJUUMCT-FCHUYYIVSA-N
Smiles
CN1CCN(CC1)C(=O)CN[C@@H]1C[C@H]1c1ccc(cc1)OCc1ccccc1
Isomeric SMILES
CN1CCN(CC1)C(=O)CN[C@@H]2C[C@H]2C3=CC=C(C=C3)OCC4=CC=CC=C4
PubChem CID
45376076
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
379.500 g/mol
XLogP3
2.500
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
7
Exact Mass
379.226 Da
Monoisotopic Mass
379.226 Da
Topological Polar Surface Area
44.800 Ų
Heavy Atom Count
28
Formal Charge
0
Complexity
492.000
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
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