ID: ALA2409226

Max Phase: Preclinical

Molecular Formula: C26H32O7

Molecular Weight: 456.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(C(=O)O)c(/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)O)cc1OC

Standard InChI:  InChI=1S/C26H32O7/c1-25(2,3)18-10-14(11-19(22(18)27)26(4,5)6)9-16(23(28)29)15-12-20(32-7)21(33-8)13-17(15)24(30)31/h9-13,27H,1-8H3,(H,28,29)(H,30,31)/b16-9+

Standard InChI Key:  XMTFFGGKUJWXQG-CXUHLZMHSA-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: 456.54

Molecular Weight (Monoisotopic): 456.2148

AlogP: 5.33

#Rotatable Bonds: 6

Polar Surface Area: 113.29

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.25

CX Basic pKa:

CX LogP: 5.93

CX LogD: -0.68

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.40

Np Likeness Score: 0.14

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