3,3'-(4,4'-oxybis(3-methoxy-4,1-phenylene))diacrylic acid

ID: ALA2268765

Chembl Id: CHEMBL2268765

PubChem CID: 10642886

Max Phase: Preclinical

Molecular Formula: C20H18O7

Molecular Weight: 370.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C/C(=O)O)ccc1Oc1ccc(/C=C/C(=O)O)cc1OC

Standard InChI:  InChI=1S/C20H18O7/c1-25-17-11-13(5-9-19(21)22)3-7-15(17)27-16-8-4-14(6-10-20(23)24)12-18(16)26-2/h3-12H,1-2H3,(H,21,22)(H,23,24)/b9-5+,10-6+

Standard InChI Key:  BRYJSPGJWTUCLS-NXZHAISVSA-N

Alternative Forms

1. Parent:

   

   ALA2268765

   (E)-3-[4-[4-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]-3-methoxyphenyl]prop-2-enoic acid

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: 370.36

Molecular Weight (Monoisotopic): 370.1053

AlogP: 3.69

#Rotatable Bonds: 8

Polar Surface Area: 102.29

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.86

CX Basic pKa:

CX LogP: 3.48

CX LogD: -3.42

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.68

Np Likeness Score: 0.22

References

1. Cutillo F, D'Abrosca B, DellaGreca M, Fiorentino A, Zarrelli A..  (2003)  Lignans and neolignans from Brassica fruticulosa: effects on seed germination and plant growth.,  51  (21): [PMID:14518939] [10.1021/jf034644c]

Source

Source(1):

• Scientific Literature