ID: ALA1817806

Max Phase: Preclinical

Molecular Formula: C15H13FO4

Molecular Weight: 276.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(F)c(/C=C/c2cc(O)ccc2O)cc1O

Standard InChI:  InChI=1S/C15H13FO4/c1-20-15-8-12(16)9(7-14(15)19)2-3-10-6-11(17)4-5-13(10)18/h2-8,17-19H,1H3/b3-2+

Standard InChI Key:  AURXEYYCUGNWLL-NSCUHMNNSA-N

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

Properties

Molecular Weight: 276.26

Molecular Weight (Monoisotopic): 276.0798

AlogP: 3.12

#Rotatable Bonds: 3

Polar Surface Area: 69.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.88

CX Basic pKa:

CX LogP: 3.39

CX LogD: 3.37

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.59

Np Likeness Score: 0.43

References

1. Albert S, Horbach R, Deising HB, Siewert B, Csuk R..  (2011)  Synthesis and antimicrobial activity of (E) stilbene derivatives.,  19  (17): [PMID:21803587] [10.1016/j.bmc.2011.07.015]

2. Csuk R, Albert S, Siewert B, Schwarz S..  (2012)  Synthesis and biological evaluation of novel (E) stilbene-based antitumor agents.,  54  [PMID:22749392] [10.1016/j.ejmech.2012.06.015]

Source

Source(1):

• Scientific Literature