ID: ALA2409231

Max Phase: Preclinical

Molecular Formula: C16H12O6

Molecular Weight: 300.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)/C(=C/c1ccccc1)c1cc(O)c(O)cc1C(=O)O

Standard InChI:  InChI=1S/C16H12O6/c17-13-7-10(12(16(21)22)8-14(13)18)11(15(19)20)6-9-4-2-1-3-5-9/h1-8,17-18H,(H,19,20)(H,21,22)/b11-6+

Standard InChI Key:  ULJDJCKWWIKHIA-IZZDOVSWSA-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: 300.27

Molecular Weight (Monoisotopic): 300.0634

AlogP: 2.42

#Rotatable Bonds: 4

Polar Surface Area: 115.06

Molecular Species: ACID

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.95

CX Basic pKa:

CX LogP: 2.85

CX LogD: -3.87

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.39

Np Likeness Score: 0.30

References

1. Miliovsky M, Svinyarov I, Mitrev Y, Evstatieva Y, Nikolova D, Chochkova M, Bogdanov MG..  (2013)  A novel one-pot synthesis and preliminary biological activity evaluation of cis-restricted polyhydroxy stilbenes incorporating protocatechuic acid and cinnamic acid fragments.,  66  [PMID:23796767] [10.1016/j.ejmech.2013.05.040]

Source

Source(1):

• Scientific Literature