CAS 192819-27-5 Cdc-801 (HCID 9844338)

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Basic information

CAS: 192819-27-5
Standard SMILES: COc1ccc(C(CC(N)=O)N2C(=O)c3ccccc3C2=O)cc1OC1CCCC1
InChIKey: DDYUBCCTNHWSQM-UHFFFAOYSA-N
Molecular formula: C23H24N2O5
Average molar mass: 408.4 g/mol

Overview

CDC-801 is under investigation in clinical trial NCT00006097 (Chemotherapy in Treating Patients With Chronic Lymphocytic Leukemia).

Names & identifiers

Preferred name: Cdc-801
IUPAC: 3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
English name: CDC801
Molecular formula: C23H24N2O5
Molecular weight: 408.45

Names & synonyms

CDC801CDC-801CC-1088UNII-95HB56U8P83-(3-(cyclopentyloxy)-4-methoxyphenyl)-3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanamide3-[3-(cyclopentyloxy)-4-methoxyphenyl]-3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanamideRefChem:124124SELECTIVE CYTOKINE INHIBITORY DRUG CC-1088192819-27-53-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanamide95HB56U8P8CHEMBL88153

Show more names

CDC801, 10 mM in DMSO2H-Isoindole-2-propanamide, β-[3-(cyclopentyloxy)-4-methoxyphenyl]-1,3-dihydro-1,3-dioxo-

CDC801?SCHEMBL185853orb1710115SCHEMBL29360102DDYUBCCTNHWSQM-UHFFFAOYSA-NEX-A8351BDBM50216298HY-U00179

Database identifiers

CAS: 192819-27-5
PubChem CID: 9844338
ChEMBL: CHEMBL88153

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 98.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 7
Heavy atoms: 30
Formal charge: 0
Complexity: 638

Physicochemical properties

Melting point: 165 · 165-166 °C
Boiling point: 639.7 · 639.7±55.0 °C(Predicted)
Density: 1.325 · 1.325±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Store at -20°C
solubility: Soluble in DMSO
form: Solid
pka: 16.06 · 16.06±0.40(Predicted)
color: White to off-white
FDA UNII: 95 HB56U8P8 · 95HB56U8P8

Chemistry & industry

Applications

UsesCDC801 is a potent and orally active phosphodiesterase 4 (PDE4) and tumor necrosis factor-α (TNF-α) inhibitor with IC50 of 1.1 μM and 2.5 μM, respectively.