(E)-4-(4-hydroxyphenethoxy)phenethyl 3-(3',4'-dihydroxyphenyl)acrylate

ID: ALA3628131

Chembl Id: CHEMBL3628131

PubChem CID: 122193189

Max Phase: Preclinical

Molecular Formula: C25H24O6

Molecular Weight: 420.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccc(OCCc2ccc(O)cc2)cc1

Standard InChI:  InChI=1S/C25H24O6/c26-21-7-1-18(2-8-21)13-15-30-22-9-3-19(4-10-22)14-16-31-25(29)12-6-20-5-11-23(27)24(28)17-20/h1-12,17,26-28H,13-16H2/b12-6+

Standard InChI Key:  NMSYSZHLZBCYSN-WUXMJOGZSA-N

Alternative Forms

1. Parent:

   

   ALA3628131

   ---

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

Calculated Properties

Molecular Weight: 420.46

Molecular Weight (Monoisotopic): 420.1573

AlogP: 4.22

#Rotatable Bonds: 9

Polar Surface Area: 96.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.17

CX Basic pKa: ┄

CX LogP: 5.47

CX LogD: 5.47

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.27

Np Likeness Score: 0.45

References

1. Maresca A, Akyuz G, Osman SM, AlOthman Z, Supuran CT..  (2015)  Inhibition of mammalian carbonic anhydrase isoforms I-XIV with a series of phenolic acid esters.,  23  (22): [PMID:26498394] [10.1016/j.bmc.2015.10.014]

Source

Source(1):

• Scientific Literature