6-Ethyl-4-isopropyl-9-methyl-2H-furo[2,3-h]-1-benzopyran-2-one

ID: ALA4176915

Chembl Id: CHEMBL4176915

PubChem CID: 145972218

Max Phase: Preclinical

Molecular Formula: C17H18O3

Molecular Weight: 270.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1cc2c(C(C)C)cc(=O)oc2c2c(C)coc12

Standard InChI:  InChI=1S/C17H18O3/c1-5-11-6-13-12(9(2)3)7-14(18)20-17(13)15-10(4)8-19-16(11)15/h6-9H,5H2,1-4H3

Standard InChI Key:  RYVPHCRSCNUVKF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4176915

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 270.33

Molecular Weight (Monoisotopic): 270.1256

AlogP: 4.53

#Rotatable Bonds: 2

Polar Surface Area: 43.35

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.44

CX LogD: 4.44

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.64

Np Likeness Score: 0.56

References

1. Marzaro G, Lampronti I, D'Aversa E, Sacchetti G, Miolo G, Vaccarin C, Cabrini G, Dechecchi MC, Gambari R, Chilin A..  (2018)  Design, synthesis and biological evaluation of novel trimethylangelicin analogues targeting nuclear factor kB (NF-kB).,  151  [PMID:29627723] [10.1016/j.ejmech.2018.03.080]

2. Carbone A, Montalbano A, Spanò V, Musante I, Galietta LJV, Barraja P..  (2019)  Furocoumarins as multi-target agents in the treatment of cystic fibrosis.,  180  [PMID:31319264] [10.1016/j.ejmech.2019.07.025]

Source

Source(1):

• Scientific Literature