ID: ALA1817790

Max Phase: Preclinical

Molecular Formula: C16H15FO3

Molecular Weight: 274.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(/C=C/c2ccc(O)cc2)cc(OC)c1F

Standard InChI:  InChI=1S/C16H15FO3/c1-19-14-9-12(10-15(20-2)16(14)17)4-3-11-5-7-13(18)8-6-11/h3-10,18H,1-2H3/b4-3+

Standard InChI Key:  OLMUTXKIFGHUHG-ONEGZZNKSA-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: 274.29

Molecular Weight (Monoisotopic): 274.1005

AlogP: 3.72

#Rotatable Bonds: 4

Polar Surface Area: 38.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.00

CX Basic pKa:

CX LogP: 3.84

CX LogD: 3.83

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.86

Np Likeness Score: 0.23

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