Iadademstat (ORY-1001) 2HCl - ≥98% , CAS No.1431326-61-2

CAS: 1431326-61-2 Cat. No.: I413832 Molecular Weight: 303.27 PubChem CID: 71664305

GRADE & PURITY ≥98%

Synonyms

1431326-61-2 | MS-24378 | N1-((1R,2S)-2-phenylcyclopropyl)cyclohexane-1,4-diamine dihydrochloride | ORY 1001 | Iadademstat (dihydrochloride) | AKOS027326828 | ORY-1001(trans) | A901235 | LSD1-IN-1 | 1431303-72-8 | HY-12782 | Iadademstat dihydrochloride |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

Iadademstat (ORY-1001) 2HCl ORY-1001 (RG-6016) 2HCl is an orally active and selective lysine-specific demethylase LSD1/KDM1A inhibitor with IC50 of <20 nM, with high selectivity against related FAD dependent aminoxidases. Phase 1.

Targets

LSD1 20 nM

In vitro

In THP-1 (MLL-AF9) cells, ORY-1001 results in a time/dose dependent me2H3K4 accumulation at KDM1A target genes and concomitant induction of differentiation markers. ORY-1001 also induces apoptosis in THP-1 and inhibits proliferation and colony formation of MV(4;11) (MLL-AF4) cells.

In vivo

In rodent MV(4;11) xenografts, ORY-1001 (<0.020mg/kg, p.o.) leads to significantly reduced tumor growth.

Specifications

Synonyms

1431326-61-2 | MS-24378 | N1-((1R, 2S)-2-phenylcyclopropyl)cyclohexane-1, 4-diamine dihydrochloride | ORY 1001 | Iadademstat (dihydrochloride) | AKOS027326828 | ORY-1001(trans) | A901235 | LSD1-IN-1 | 1431303-72-8 | HY-12782 | Iadademstat dihydrochloride |

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

ORY-1001 (RG-6016) 2HCl is an orally active and selective lysine-specific demethylase LSD1/KDM1A inhibitor with IC50 of <20 nM, with high selectivity against related FAD dependent aminoxidases. Phase 1.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Product Properties

• ALogP: 2.721
• HBD Count: 2
• Rotatable Bond: 3

Names and Identifiers

• Pubchem Sid: 504772192
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772192
• Canonical Smiles: C1CC(CCC1N)NC2CC2C3=CC=CC=C3.Cl.Cl
• IUPAC Name: 4-N-[(1R,2S)-2-phenylcyclopropyl]cyclohexane-1,4-diamine;dihydrochloride
• InChIKey: UCINOBZMLCREGM-RNNUGBGQSA-N
• INCHI: 1S/C15H22N2.2ClH/c16-12-6-8-13(9-7-12)17-15-10-14(15)11-4-2-1-3-5-11;;/h1-5,12-15,17H,6-10,16H2;2*1H/t12?,13?,14-,15+;;/m0../s1
• Isomeric SMILES: C1CC(CCC1N)N[C@@H]2C[C@H]2C3=CC=CC=C3.Cl.Cl
• PubChem CID: 71664305
• Molecular Weight: 303.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aralkylamines
• Alternative Parents: Cyclohexylamines Benzene and substituted derivatives Dialkylamines Monoalkylamines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aralkylamine - Cyclohexylamine - Benzenoid - Monocyclic benzene moiety - Secondary amine - Secondary aliphatic amine - Hydrocarbon derivative - Hydrochloride - Primary amine - Primary aliphatic amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.
• 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)

KDM1A Tchem Lysine-specific histone demethylase 1A (1 Activities)

Discover Target: KDM1A

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

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro Water: 61 mg/mL (201.14 mM); DMSO: 5 mg/mL (16.48 mM); Ethanol: 4 mg/mL warmed with 50ºC Water: bath (13.18 mM)
• DMSO(mg / mL) Max Solubility: 5
• DMSO(mM) Max Solubility: 16.48695882
• Water(mg / mL) Max Solubility: 61
• Water(mM) Max Solubility: 201.1408976
• Molecular Weight: 303.300 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 302.132 Da
• Monoisotopic Mass: 302.132 Da
• Topological Polar Surface Area: 38.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 239.000
• 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: 3

XLogP3