ID: ALA2409229

Max Phase: Preclinical

Molecular Formula: C16H12O8

Molecular Weight: 332.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)/C(=C/c1ccc(O)c(O)c1)c1cc(O)c(O)cc1C(=O)O

Standard InChI:  InChI=1S/C16H12O8/c17-11-2-1-7(4-12(11)18)3-9(15(21)22)8-5-13(19)14(20)6-10(8)16(23)24/h1-6,17-20H,(H,21,22)(H,23,24)/b9-3+

Standard InChI Key:  YTBJBAKVIKEZBR-YCRREMRBSA-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: 332.26

Molecular Weight (Monoisotopic): 332.0532

AlogP: 1.83

#Rotatable Bonds: 4

Polar Surface Area: 155.52

Molecular Species: ACID

HBA: 6

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.69

CX Basic pKa:

CX LogP: 2.25

CX LogD: -4.52

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.28

Np Likeness Score: 0.54

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