ID: ALA2409227

Max Phase: Preclinical

Molecular Formula: C24H28O7

Molecular Weight: 428.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)c1cc(/C=C(/C(=O)O)c2cc(O)c(O)cc2C(=O)O)cc(C(C)(C)C)c1O

Standard InChI:  InChI=1S/C24H28O7/c1-23(2,3)16-8-12(9-17(20(16)27)24(4,5)6)7-14(21(28)29)13-10-18(25)19(26)11-15(13)22(30)31/h7-11,25-27H,1-6H3,(H,28,29)(H,30,31)/b14-7+

Standard InChI Key:  RGQGZYMZKLUPJT-VGOFMYFVSA-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: 428.48

Molecular Weight (Monoisotopic): 428.1835

AlogP: 4.72

#Rotatable Bonds: 4

Polar Surface Area: 135.29

Molecular Species: ACID

HBA: 5

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.21

CX Basic pKa:

CX LogP: 5.64

CX LogD: -0.99

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.27

Np Likeness Score: 0.29

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