ID: ALA2269338

Max Phase: Preclinical

Molecular Formula: C19H20O5

Molecular Weight: 328.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(CCc1ccc(O)cc1)OC(=O)/C=C/c1ccc(O)c(O)c1

Standard InChI:  InChI=1S/C19H20O5/c1-13(2-3-14-4-8-16(20)9-5-14)24-19(23)11-7-15-6-10-17(21)18(22)12-15/h4-13,20-22H,2-3H2,1H3/b11-7+

Standard InChI Key:  SLQHWTMMMMIIMN-YRNVUSSQSA-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: 328.36

Molecular Weight (Monoisotopic): 328.1311

AlogP: 3.38

#Rotatable Bonds: 6

Polar Surface Area: 86.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.03

CX Basic pKa:

CX LogP: 4.48

CX LogD: 4.47

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.43

Np Likeness Score: 0.93

References

1. Svetaz L, Tapia A, López SN, Furlán RL, Petenatti E, Pioli R, Schmeda-Hirschmann G, Zacchino SA..  (2004)  Antifungal chalcones and new caffeic acid esters from Zuccagnia punctata acting against soybean infecting fungi.,  52  (11): [PMID:15161186] [10.1021/jf035213x]

Source

Source(1):

• Scientific Literature