ID: ALA404034

Max Phase: Preclinical

Molecular Formula: C16H14O4

Molecular Weight: 270.28

Molecule Type: Small molecule

Representations

Synonyms (1): Larrein
Synonyms from Alternative Forms(1):

Canonical SMILES:  COc1c(O)ccc(C(=O)/C=C/c2ccccc2)c1O

Standard InChI:  InChI=1S/C16H14O4/c1-20-16-14(18)10-8-12(15(16)19)13(17)9-7-11-5-3-2-4-6-11/h2-10,18-19H,1H3/b9-7+

Standard InChI Key:  RMVZCGQXCSTLFG-VQHVLOKHSA-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: 270.28

Molecular Weight (Monoisotopic): 270.0892

AlogP: 3.00

#Rotatable Bonds: 4

Polar Surface Area: 66.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.72

CX Basic pKa:

CX LogP: 3.78

CX LogD: 3.61

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.66

Np Likeness Score: 0.87

References

1. Nowakowska Z..  (2007)  A review of anti-infective and anti-inflammatory chalcones.,  42  (2): [PMID:17112640] [10.1016/j.ejmech.2006.09.019]

2. Chou TH, Chen JJ, Lee SJ, Chiang MY, Yang CW, Chen IS..  (2010)  Cytotoxic flavonoids from the leaves of Cryptocarya chinensis.,  73  (9): [PMID:20704331] [10.1021/np100014j]

3. 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