ND1251

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Basic information

CAS: 280783-56-4
Standard SMILES: O=C1NCN(c2ccccc2)C12CCN([C@H]1CC[C@@H]3CCCc4cccc1c43)CC2
InChIKey: JLFMYEAXZNPWBK-REWPJTCUSA-N
Molecular formula: C26H31N3O
Average molar mass: 401.5 g/mol
Monoisotopic mass: 401.24671262

Overview

ND1251 is an orally active phosphodiesterase-4 (PDE4) inhibitor, a mechanism clinically proven to play a role in alleviating symptoms of depression. ND1251 is a very potent compound with a large safety margin. ND1251 may also have applications in other disorders, such as Alzheimer's disease, mild cognitive impairment, multiple sclerosis and certain respiratory diseases.

Names & identifiers

Preferred name: ND1251
IUPAC: 8-[(1S,3aS)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
English name: Ro 64-6198
Molecular formula: C26H31N3O
Molecular weight: 401.54

Names & synonyms

ND1251RefChem:832122280783-56-4Ro 64-6198Ro64-61988-[(1S,3aS)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-oneRo-64-6198CHEMBL20880341,3,8-Triazaspiro[4.5]decan-4-one, 8-[(1S,3aS)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-yl]-1-phenyl-1,3,8-Triazaspiro(4.5)decan-4-one, 8-((1S,3aS)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-yl)-1-phenyl-8-((1S,3aS)-2,3,3a,4,5,6-Hexahydro-1H-phenalen-1-yl)-1-phenyl-1,3,8-triazaspiro(4.5)decan-4-oneHKN6H9XXS6

Show more names

Ro 64-6198 >=98% (HPLC)

GTPL1684orb1706704SCHEMBL2240259SCHEMBL29707895C26H31N3ODTXSID901018435GLXC-01875FLA78356

Database identifiers

CAS: 280783-56-4
PubChem CID: 9844019

Properties

Computed structural properties

XLogP: 4.8
Topological polar surface area: 35.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 30
Formal charge: 0
Complexity: 636

Experimental & physicochemical properties

LogP3.46

Physicochemical properties

Boiling point: 626.2 · 626.2±55.0 °C(Predicted)
Density: 1.25 · 1.25±0.1 g/cm3(Predicted)
storage temp.: -20 °C · Store at -20°C
solubility: Soluble in DMSO
pka: 15.03 · 15.03±0.20(Predicted)
form: Solid
color: White to yellow
InChIKey: JLFMYEAXZNPWBK-REWPJTCUSA-N
SMILES: O=C1C2(CCN([C@]3([H])C4=CC=CC5=C4[C@](CCC5)([H])CC3)CC2)N(C6=CC=CC=C6)CN1
FDA UNII: 6 H9XXS6 · HKN6H9XXS6
UNSPSC Code: 12352200 · 12352200
NACRES: 77 · NA.77
WGK Germany: 3 · WGK 3
Storage Class

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

Safety data

wgk: WGK 3
Storage Class: 11 - Combustible Solids

Chemistry & industry

Pharmacology

Mechanism of Action · 1 item

ND1251 works by inhibiting the enzyme phophodiesterase. This increases the intracellular concentration of cAMP, a second messenger, which regulates enzymes involved in energy metabolism and cell division. This appears to play an important role in brain function.

Applications · 1 item

UsesRo 64-6198 is a potent, selective, nonpeptide, high-affinity, high cellular permeability and brain penetration N/OFQ receptor (NOP) agonist with an EC50 value of 25.6 nM. Ro 64-6198 is at least 100 times more selective for the NOP receptor over the classic opioid receptors. Ro 64-6198 can be used for stress and anxiety, addiction, neuropathic pain, cough, and anorexia[1][2].

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Compound notes

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