(1E,3E,6E,8E)-1,9-bis(2-furyl)nona-1,3,6,8-tetraen-5-one

ID: ALA5170853

Chembl Id: CHEMBL5170853

PubChem CID: 21443779

Max Phase: Preclinical

Molecular Formula: C17H14O3

Molecular Weight: 266.30

Names and Identifiers

Canonical SMILES:  O=C(/C=C/C=C/c1ccco1)/C=C/C=C/c1ccco1

Standard InChI:  InChI=1S/C17H14O3/c18-15(7-1-3-9-16-11-5-13-19-16)8-2-4-10-17-12-6-14-20-17/h1-14H/b7-1+,8-2+,9-3+,10-4+

Standard InChI Key:  JHGFEQGWJVCBOX-BWZMWZRISA-N

Alternative Forms

1. Parent:

   

   ALA5170853

   (1E,3E,6E,8E)-1,9-bis(furan-2-yl)nona-1,3,6,8-tetraen-5-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 266.30

Molecular Weight (Monoisotopic): 266.0943

AlogP: 4.28

#Rotatable Bonds: 6

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: 4.00

CX LogD: 4.00

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.58

Np Likeness Score: 0.05

References

1. Beltran-Hortelano I, Alcolea V, Font M, Pérez-Silanes S..  (2022)  Examination of multiple Trypanosoma cruzi targets in a new drug discovery approach for Chagas disease.,  58  [PMID:35189560] [10.1016/j.bmc.2021.116577]

Source

Source(1):

• Scientific Literature