{1-[3-(cyclopentyloxy)-4-methoxyphenyl]ethylidene}amino carbamate

• ChemBase ID: 2386
• Molecular Formular: C15H20N2O4
• Molecular Mass: 292.3303
• Monoisotopic Mass: 292.14230713
• SMILES: O=C(N)O/N=C(\C)/c1ccc(OC)c(c1)OC1CCCC1
• Canonical SMILES: COc1ccc(cc1OC1CCCC1)/C(=N/OC(=O)N)/C
• InChI: InChI=1S/C15H20N2O4/c1-10(17-21-15(16)18)11-7-8-13(19-2)14(9-11)20-12-5-3-4-6-12/h7-9,12H,3-6H2,1-2H3,(H2,16,18)/b17-10+
• InChIKey: STTRYQAGHGJXJJ-LICLKQGHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[3-(cyclopentyloxy)-4-methoxyphenyl]ethylidene}amino carbamate; (E)-{1-[3-(cyclopentyloxy)-4-methoxyphenyl]ethylidene}amino carbamate
• IUPAC Traditional name: filaminast; @filaminast
• Synonyms: Filaminast

Database IDs

• CAS Number: 141184-34-1
• PubChem SID: 46506759; 160965837
• PubChem CID: 9578243
• Chemspider ID: 7852607
• DrugBank ID: DB02660
• KEGG ID: D04185
• Unique Ingredient Identifier: CDD69JC61J
• Wikipedia Title: Filaminast

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.286518
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3890362
• LogD (pH = 7.4): 2.3890798
• Log P: 2.3890798
• Molar Refractivity: 77.4503 cm^3
• Polarizability: 30.172537 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.22
• LOG S: -4.18
• Solubility (Water): 1.92e-02 g/l

DETAILS

DrugBank - DB02660

• Drug Groups: experimental
• Description: Filaminast is a phosphodiesterase 4 inhibitor (PDE4 inhibitor). As such, has potential in the treatment of asthma and chronic obstructive pulmonary disease (COPD).
• External Links: Wikipedia