6-(2-(5,5-dimethyl-4-oxo-4,5-dihydrofuran-2-yl)prop-1-enyl)-2H-furo[3,4-g]chromen-2-one

ID: ALA4587872

Chembl Id: CHEMBL4587872

PubChem CID: 155567593

Max Phase: Preclinical

Molecular Formula: C20H16O5

Molecular Weight: 336.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C/C(=C\c1occ2cc3oc(=O)ccc3cc12)C1=CC(=O)C(C)(C)O1

Standard InChI:  InChI=1S/C20H16O5/c1-11(15-9-18(21)20(2,3)25-15)6-17-14-7-12-4-5-19(22)24-16(12)8-13(14)10-23-17/h4-10H,1-3H3/b11-6+

Standard InChI Key:  FRCVJVMJNLULHS-IZZDOVSWSA-N

Alternative Forms

1. Parent:

   

   ALA4587872

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 336.34

Molecular Weight (Monoisotopic): 336.0998

AlogP: 4.20

#Rotatable Bonds: 2

Polar Surface Area: 69.65

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.24

CX LogD: 3.24

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.66

Np Likeness Score: 0.97

References

1. Husain A, Khan SA, Iram F, Iqbal MA, Asif M..  (2019)  Insights into the chemistry and therapeutic potential of furanones: A versatile pharmacophore.,  171  [PMID:30909021] [10.1016/j.ejmech.2019.03.021]

Source

Source(1):

• Scientific Literature