(E)-4-hydroxyphenethyl 3-(4'-hydroxyphenyl)acrylate

ID: ALA3628211

Chembl Id: CHEMBL3628211

Cas Number: 115777-79-2

PubChem CID: 16119626

Max Phase: Preclinical

Molecular Formula: C17H16O4

Molecular Weight: 284.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1ccc(O)cc1)OCCc1ccc(O)cc1

Standard InChI:  InChI=1S/C17H16O4/c18-15-6-1-13(2-7-15)5-10-17(20)21-12-11-14-3-8-16(19)9-4-14/h1-10,18-19H,11-12H2/b10-5+

Standard InChI Key:  ZCFLGZLKECDZFW-BJMVGYQFSA-N

Alternative Forms

1. Parent:

   

   ALA3628211

   p-Hydroxyphenylethyl p-coumarate

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: 284.31

Molecular Weight (Monoisotopic): 284.1049

AlogP: 2.90

#Rotatable Bonds: 5

Polar Surface Area: 66.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.15

CX Basic pKa: ┄

CX LogP: 3.92

CX LogD: 3.91

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.65

Np Likeness Score: 0.47

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]

2. Mohyeldin MM, Busnena BA, Akl MR, Dragoi AM, Cardelli JA, El Sayed KA..  (2016)  Novel c-Met inhibitory olive secoiridoid semisynthetic analogs for the control of invasive breast cancer.,  118  [PMID:27258622] [10.1016/j.ejmech.2016.04.043]

Source

Source(1):

• Scientific Literature