ID: ALA2409228

Max Phase: Preclinical

Molecular Formula: C16H12O9

Molecular Weight: 348.26

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C16H12O9/c17-10-4-7(9(16(24)25)5-11(10)18)8(15(22)23)1-6-2-12(19)14(21)13(20)3-6/h1-5,17-21H,(H,22,23)(H,24,25)/b8-1+

Standard InChI Key:  VHQOVRDJQOKEHD-UNXLUWIOSA-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: 348.26

Molecular Weight (Monoisotopic): 348.0481

AlogP: 1.54

#Rotatable Bonds: 4

Polar Surface Area: 175.75

Molecular Species: ACID

HBA: 7

HBD: 7

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.58

CX Basic pKa:

CX LogP: 1.94

CX LogD: -4.84

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.25

Np Likeness Score: 0.66

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